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Basic information
- Standard SMILES
CNCCC(NC(=O)C1(NC(=O)OC(C)(C)C)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1- InChIKey
BOQBCPYHYDSLNB-UHFFFAOYSA-N- Molecular formula
- C27H36ClN7O3
- Average molar mass
- 542.1 g/mol
- Monoisotopic mass
- 541.2568157
Names & identifiers
- Preferred name
- tert-butyl 4-(1-(4-chlorophenyl)-3-(methylamino)propylcarbamoyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-ylcarbamate
- IUPAC
- tert-butyl N-[4-[[1-(4-chlorophenyl)-3-(methylamino)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
Names & synonyms
SCHEMBL390778BOQBCPYHYDSLNB-UHFFFAOYSA-Ntert-butyl 4-(1-(4-chlorophenyl)-3-(methylamino)propylcarbamoyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-ylcarbamate
Database identifiers
- PubChem CID
- 57750336
Properties
Computed structural propertiesFilling in
- XLogP
- 3.6
- Topological polar surface area
- 124 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 10
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 794
Related reactions
2 records
Compound notes
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