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

C31H36Cl2N6O4 — CID 167416372

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

4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 167416372) has the molecular formula C31H36Cl2N6O4 and a molecular weight of 627.57 g/mol. Its IUPAC name is 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 167416372
• Molecular Formula: C31H36Cl2N6O4
• Molecular Weight: 627.57 g/mol
• Exact Mass: 626.22
• IUPAC Name: 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: CC(C)Nc1nc2c(c(=O)n1-c1ccc(C(=O)NCCN3CCOCC3)cc1)C[C@@H](C)N(C(=O)c1ccc(Cl)c(Cl)c1)C2
• InChI: InChI=1S/C31H36Cl2N6O4/c1-19(2)35-31-36-27-18-38(29(41)22-6-9-25(32)26(33)17-22)20(3)16-24(27)30(42)39(31)23-7-4-21(5-8-23)28(40)34-10-11-37-12-14-43-15-13-37/h4-9,17,19-20H,10-16,18H2,1-3H3,(H,34,40)(H,35,36)/t20-/m1/s1
• InChIKey: MWVAOAQMCRQFHY-HXUWFJFHSA-N
• XLogP: 4.01
• TPSA: 108.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.57
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-(2-morpholin-4-ylethyl)benzamide (CID 167416372) is 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-(2-morpholin-4-ylethyl)benzamide.

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

The canonical SMILES for 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-(2-morpholin-4-ylethyl)benzamide is CC(C)Nc1nc2c(c(=O)n1-c1ccc(C(=O)NCCN3CCOCC3)cc1)C[C@@H](C)N(C(=O)c1ccc(Cl)c(Cl)c1)C2.

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

The InChIKey is MWVAOAQMCRQFHY-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H36Cl2N6O4/c1-19(2)35-31-36-27-18-38(29(41)22-6-9-25(32)26(33)17-22)20(3)16-24(27)30(42)39(31)23-7-4-21(5-8-23)28(40)34-10-11-37-12-14-43-15-13-37/h4-9,17,19-20H,10-16,18H2,1-3H3,(H,34,40)(H,35,36)/t20-/m1/s1.

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

4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 627.57 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 167416372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).