(3R)-1-[[8-[3-[3-[(7-ethenylpyrido[3,2-d]pyrimidin-4-yl)methyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol

C37H35N7O — CID 159898898

About (3R)-1-[[8-[3-[3-[(7-ethenylpyrido[3,2-d]pyrimidin-4-yl)methyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol

(3R)-1-[[8-[3-[3-[(7-ethenylpyrido[3,2-d]pyrimidin-4-yl)methyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol (PubChem CID 159898898) has the molecular formula C37H35N7O and a molecular weight of 593.74 g/mol. Its IUPAC name is (3R)-1-[[8-[3-[3-[(7-ethenylpyrido[3,2-d]pyrimidin-4-yl)methyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3R)-1-[[8-[3-[3-[(7-ethenylpyrido[3,2-d]pyrimidin-4-yl)methyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol
• PubChem CID: 159898898
• Molecular Formula: C37H35N7O
• Molecular Weight: 593.74 g/mol
• Exact Mass: 593.29
• IUPAC Name: (3R)-1-[[8-[3-[3-[(7-ethenylpyrido[3,2-d]pyrimidin-4-yl)methyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol
• SMILES: C=Cc1cnc2c(Cc3cccc(-c4cccc(Nc5nccc6cc(CN7CC[C@@H](O)C7)cnc56)c4C)c3C)ncnc2c1
• InChI: InChI=1S/C37H35N7O/c1-4-25-16-33-36(40-18-25)34(42-22-41-33)17-27-7-5-8-30(23(27)2)31-9-6-10-32(24(31)3)43-37-35-28(11-13-38-37)15-26(19-39-35)20-44-14-12-29(45)21-44/h4-11,13,15-16,18-19,22,29,45H,1,12,14,17,20-21H2,2-3H3,(H,38,43)/t29-/m1/s1
• InChIKey: NVRUFGUZQLNDJU-GDLZYMKVSA-N
• XLogP: 6.80
• TPSA: 99.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.74
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[8-[3-[3-[(7-ethenylpyrido[3,2-d]pyrimidin-4-yl)methyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol?

The IUPAC name of (3R)-1-[[8-[3-[3-[(7-ethenylpyrido[3,2-d]pyrimidin-4-yl)methyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol (CID 159898898) is (3R)-1-[[8-[3-[3-[(7-ethenylpyrido[3,2-d]pyrimidin-4-yl)methyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol.

What is the SMILES notation for (3R)-1-[[8-[3-[3-[(7-ethenylpyrido[3,2-d]pyrimidin-4-yl)methyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol?

The canonical SMILES for (3R)-1-[[8-[3-[3-[(7-ethenylpyrido[3,2-d]pyrimidin-4-yl)methyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol is C=Cc1cnc2c(Cc3cccc(-c4cccc(Nc5nccc6cc(CN7CC[C@@H](O)C7)cnc56)c4C)c3C)ncnc2c1.

What is the InChIKey of (3R)-1-[[8-[3-[3-[(7-ethenylpyrido[3,2-d]pyrimidin-4-yl)methyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol?

The InChIKey is NVRUFGUZQLNDJU-GDLZYMKVSA-N. The full InChI is InChI=1S/C37H35N7O/c1-4-25-16-33-36(40-18-25)34(42-22-41-33)17-27-7-5-8-30(23(27)2)31-9-6-10-32(24(31)3)43-37-35-28(11-13-38-37)15-26(19-39-35)20-44-14-12-29(45)21-44/h4-11,13,15-16,18-19,22,29,45H,1,12,14,17,20-21H2,2-3H3,(H,38,43)/t29-/m1/s1.

What are the key properties of (3R)-1-[[8-[3-[3-[(7-ethenylpyrido[3,2-d]pyrimidin-4-yl)methyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol?

(3R)-1-[[8-[3-[3-[(7-ethenylpyrido[3,2-d]pyrimidin-4-yl)methyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol has a molecular weight of 593.74 g/mol, XLogP of 6.80, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[[8-[3-[3-[(7-ethenylpyrido[3,2-d]pyrimidin-4-yl)methyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 159898898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).