N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-7-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide

C25H22ClN7O — CID 134178005

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-7-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2ncncc12
InChIInChI=1S/C25H22ClN7O/c1-14-5-23(27)32-15(2)19(14)10-30-25(34)21-12-33(24-20(21)9-28-13-31-24)11-16-3-4-22-17(6-16)7-18(26)8-29-22/h3-9,12-13H,10-11H2,1-2H3,(H2,27,32)(H,30,34)
InChIKeyKMELJRSHOBKADN-UHFFFAOYSA-N
MW471.95 g/mol
LogP4.21
Rot. Bonds5

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-7-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-7-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 134178005) has the molecular formula C25H22ClN7O and a molecular weight of 471.95 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-7-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-7-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID134178005
Molecular FormulaC25H22ClN7O
Molecular Weight471.95 g/mol
Exact Mass471.16
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-7-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2ncncc12
InChIInChI=1S/C25H22ClN7O/c1-14-5-23(27)32-15(2)19(14)10-30-25(34)21-12-33(24-20(21)9-28-13-31-24)11-16-3-4-22-17(6-16)7-18(26)8-29-22/h3-9,12-13H,10-11H2,1-2H3,(H2,27,32)(H,30,34)
InChIKeyKMELJRSHOBKADN-UHFFFAOYSA-N
XLogP4.21
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.95
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-7-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-7-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 134178005) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-7-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-7-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-7-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide is Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2ncncc12.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-7-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is KMELJRSHOBKADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN7O/c1-14-5-23(27)32-15(2)19(14)10-30-25(34)21-12-33(24-20(21)9-28-13-31-24)11-16-3-4-22-17(6-16)7-18(26)8-29-22/h3-9,12-13H,10-11H2,1-2H3,(H2,27,32)(H,30,34).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-7-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-7-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 471.95 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-7-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 134178005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).