(S)-Benzyl 2-(cyanomethyl)-4-(2-(((S)-1-methylpyrrolidin-2-yl)methoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate
Basic information
- CAS
2158302-05-5- Standard SMILES
CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCNC2- InChIKey
AQNLEKYMXHWUAP-VXKWHMMOSA-N- Molecular formula
- C27H35N7O3
- Average molar mass
- 505.6 g/mol
- Monoisotopic mass
- 505.280138
Names & identifiers
- Preferred name
- (S)-Benzyl 2-(cyanomethyl)-4-(2-(((S)-1-methylpyrrolidin-2-yl)methoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate
- IUPAC
- benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
- English name
- benzyl (S)-2-(cyanomethyl)-4-(2-(((S)-1-methylpyrrolidin-2-yl)methoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate
- Molecular formula
- C27H35N7O3
- Molecular weight
- 505.61
Names & synonyms
SCHEMBL19617072(S)-Benzyl 2-(cyanomethyl)-4-(2-(((S)-1-methylpyrrolidin-2-yl)methoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate2158302-05-5benzyl (S)-2-(cyanomethyl)-4-(2-(((S)-1-methylpyrrolidin-2-yl)methoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylatebenzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate1-Piperazinecarboxylic acid, 2-(cyanomethyl)-4-[5,6,7,8-tetrahydro-2-[[(2S)-1-methyl-2-pyrrolidinyl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]-, phenylmethyl ester, (2S)-
Database identifiers
- CAS
2158302-05-5- PubChem CID
- 132145216
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 8
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 800
Physicochemical properties
- Boiling point
- 740.8 · 740.8±70.0 °C(Predicted)
- Density
- 1.229 · 1.229±0.06 g/cm3(Predicted)
- pka
- 9.31 · 9.31±0.40(Predicted)
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