N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-7-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;7-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

C50H46Cl2N14O3 — CID 158759709

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

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-7-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;7-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (PubChem CID 158759709) has the molecular formula C50H46Cl2N14O3 and a molecular weight of 961.92 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;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;7-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-7-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;7-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
• PubChem CID: 158759709
• Molecular Formula: C50H46Cl2N14O3
• Molecular Weight: 961.92 g/mol
• Exact Mass: 960.33
• IUPAC Name: N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-7-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;7-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
• SMILES: Cc1cc(N)nc(C)c1CN.Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2ncncc12.O=C(O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2ncncc12
• InChI: InChI=1S/C25H22ClN7O.C17H11ClN4O2.C8H13N3/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;18-12-4-11-3-10(1-2-15(11)20-5-12)7-22-8-14(17(23)24)13-6-19-9-21-16(13)22;1-5-3-8(10)11-6(2)7(5)4-9/h3-9,12-13H,10-11H2,1-2H3,(H2,27,32)(H,30,34);1-6,8-9H,7H2,(H,23,24);3H,4,9H2,1-2H3,(H2,10,11)
• InChIKey: IOMWRAYSDUTGGG-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 257.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.92
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;7-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?

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;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;7-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (CID 158759709) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-7-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;7-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.

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;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;7-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?

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;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;7-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is Cc1cc(N)nc(C)c1CN.Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2ncncc12.O=C(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;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;7-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?

The InChIKey is IOMWRAYSDUTGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN7O.C17H11ClN4O2.C8H13N3/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;18-12-4-11-3-10(1-2-15(11)20-5-12)7-22-8-14(17(23)24)13-6-19-9-21-16(13)22;1-5-3-8(10)11-6(2)7(5)4-9/h3-9,12-13H,10-11H2,1-2H3,(H2,27,32)(H,30,34);1-6,8-9H,7H2,(H,23,24);3H,4,9H2,1-2H3,(H2,10,11).

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;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;7-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-7-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;7-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid has a molecular weight of 961.92 g/mol, XLogP of 8.32, 9 rotatable bonds, 5 hydrogen bond donors, and 15 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;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;7-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 158759709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).