4-[[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C28H38N6O3 — CID 76902013

About 4-[[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

4-[[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 76902013) has the molecular formula C28H38N6O3 and a molecular weight of 506.65 g/mol. Its IUPAC name is 4-[[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 76902013
• Molecular Formula: C28H38N6O3
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.30
• IUPAC Name: 4-[[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
• SMILES: COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ccc2c(n1)N(C1CCCC1)[C@H](C)C(=O)N2C
• InChI: InChI=1S/C28H38N6O3/c1-18-28(36)33(3)23-11-12-25(31-26(23)34(18)21-7-5-6-8-21)30-22-10-9-19(17-24(22)37-4)27(35)29-20-13-15-32(2)16-14-20/h9-12,17-18,20-21H,5-8,13-16H2,1-4H3,(H,29,35)(H,30,31)/t18-/m1/s1
• InChIKey: STGWRPISYALDEU-GOSISDBHSA-N
• XLogP: 3.77
• TPSA: 90.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

The IUPAC name of 4-[[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 76902013) is 4-[[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

What is the SMILES notation for 4-[[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

The canonical SMILES for 4-[[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ccc2c(n1)N(C1CCCC1)[C@H](C)C(=O)N2C.

What is the InChIKey of 4-[[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

The InChIKey is STGWRPISYALDEU-GOSISDBHSA-N. The full InChI is InChI=1S/C28H38N6O3/c1-18-28(36)33(3)23-11-12-25(31-26(23)34(18)21-7-5-6-8-21)30-22-10-9-19(17-24(22)37-4)27(35)29-20-13-15-32(2)16-14-20/h9-12,17-18,20-21H,5-8,13-16H2,1-4H3,(H,29,35)(H,30,31)/t18-/m1/s1.

What are the key properties of 4-[[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

4-[[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 506.65 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 76902013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).