N-methyl-4-[(6R)-6-methyl-7-(1-methylindazole-3-carbonyl)-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzamide

C28H31N7O3 — CID 167416535

About N-methyl-4-[(6R)-6-methyl-7-(1-methylindazole-3-carbonyl)-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzamide

N-methyl-4-[(6R)-6-methyl-7-(1-methylindazole-3-carbonyl)-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzamide (PubChem CID 167416535) has the molecular formula C28H31N7O3 and a molecular weight of 513.60 g/mol. Its IUPAC name is N-methyl-4-[(6R)-6-methyl-7-(1-methylindazole-3-carbonyl)-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-methyl-4-[(6R)-6-methyl-7-(1-methylindazole-3-carbonyl)-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzamide
• PubChem CID: 167416535
• Molecular Formula: C28H31N7O3
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.25
• IUPAC Name: N-methyl-4-[(6R)-6-methyl-7-(1-methylindazole-3-carbonyl)-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzamide
• SMILES: CNC(=O)c1ccc(-n2c(NC(C)C)nc3c(c2=O)C[C@@H](C)N(C(=O)c2nn(C)c4ccccc24)C3)cc1
• InChI: InChI=1S/C28H31N7O3/c1-16(2)30-28-31-22-15-34(27(38)24-20-8-6-7-9-23(20)33(5)32-24)17(3)14-21(22)26(37)35(28)19-12-10-18(11-13-19)25(36)29-4/h6-13,16-17H,14-15H2,1-5H3,(H,29,36)(H,30,31)/t17-/m1/s1
• InChIKey: ILJZTKSZNUWCFP-QGZVFWFLSA-N
• XLogP: 2.89
• TPSA: 114.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(6R)-6-methyl-7-(1-methylindazole-3-carbonyl)-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzamide?

The IUPAC name of N-methyl-4-[(6R)-6-methyl-7-(1-methylindazole-3-carbonyl)-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzamide (CID 167416535) is N-methyl-4-[(6R)-6-methyl-7-(1-methylindazole-3-carbonyl)-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzamide.

What is the SMILES notation for N-methyl-4-[(6R)-6-methyl-7-(1-methylindazole-3-carbonyl)-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzamide?

The canonical SMILES for N-methyl-4-[(6R)-6-methyl-7-(1-methylindazole-3-carbonyl)-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzamide is CNC(=O)c1ccc(-n2c(NC(C)C)nc3c(c2=O)C[C@@H](C)N(C(=O)c2nn(C)c4ccccc24)C3)cc1.

What is the InChIKey of N-methyl-4-[(6R)-6-methyl-7-(1-methylindazole-3-carbonyl)-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzamide?

The InChIKey is ILJZTKSZNUWCFP-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H31N7O3/c1-16(2)30-28-31-22-15-34(27(38)24-20-8-6-7-9-23(20)33(5)32-24)17(3)14-21(22)26(37)35(28)19-12-10-18(11-13-19)25(36)29-4/h6-13,16-17H,14-15H2,1-5H3,(H,29,36)(H,30,31)/t17-/m1/s1.

What are the key properties of N-methyl-4-[(6R)-6-methyl-7-(1-methylindazole-3-carbonyl)-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzamide?

N-methyl-4-[(6R)-6-methyl-7-(1-methylindazole-3-carbonyl)-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzamide has a molecular weight of 513.60 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-4-[(6R)-6-methyl-7-(1-methylindazole-3-carbonyl)-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzamide is sourced from PubChem (CID 167416535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).