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Basic information
- Standard SMILES
COc1c(C)cnc(Cn2cc(C#CCCCN3CCN(C)CC3)c3c(Cl)nc(N)nc32)c1C- InChIKey
NESIHLIBIQMDMF-UHFFFAOYSA-N- Molecular formula
- C25H32ClN7O
- Average molar mass
- 482 g/mol
- Monoisotopic mass
- 481.2356864
Names & identifiers
- Preferred name
- 4-chloro-7-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-5-(5-(4-methylpiperazin-1-yl)pent-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
- IUPAC
- 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[5-(4-methylpiperazin-1-yl)pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-2-amine
Names & synonyms
SCHEMBL312627NESIHLIBIQMDMF-UHFFFAOYSA-N4-chloro-7-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-5-(5-(4-methylpiperazin-1-yl)pent -1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine4-chloro-7-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-5-(5-(4-methylpiperazin-1-yl)pent-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
Database identifiers
- PubChem CID
- 57713835
Properties
Computed structural propertiesFilling in
- XLogP
- 3.4
- Topological polar surface area
- 85.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 721
Related reactions
2 records
Compound notes
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