4-[[(7R)-9-cyclopentyl-7-ethyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C29H41N7O3 — CID 42610722

About 4-[[(7R)-9-cyclopentyl-7-ethyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

4-[[(7R)-9-cyclopentyl-7-ethyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 42610722) has the molecular formula C29H41N7O3 and a molecular weight of 535.69 g/mol. Its IUPAC name is 4-[[(7R)-9-cyclopentyl-7-ethyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[(7R)-9-cyclopentyl-7-ethyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 42610722
• Molecular Formula: C29H41N7O3
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.33
• IUPAC Name: 4-[[(7R)-9-cyclopentyl-7-ethyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
• SMILES: CC[C@@H]1CN(C2CCCC2)c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc2N(C)C1=O
• InChI: InChI=1S/C29H41N7O3/c1-5-19-18-36(22-8-6-7-9-22)26-24(35(3)28(19)38)17-30-29(33-26)32-23-11-10-20(16-25(23)39-4)27(37)31-21-12-14-34(2)15-13-21/h10-11,16-17,19,21-22H,5-9,12-15,18H2,1-4H3,(H,31,37)(H,30,32,33)/t19-/m1/s1
• InChIKey: QKFBHYASVVSNKQ-LJQANCHMSA-N
• XLogP: 3.80
• TPSA: 102.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[(7R)-9-cyclopentyl-7-ethyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

The IUPAC name of 4-[[(7R)-9-cyclopentyl-7-ethyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 42610722) is 4-[[(7R)-9-cyclopentyl-7-ethyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

What is the SMILES notation for 4-[[(7R)-9-cyclopentyl-7-ethyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

The canonical SMILES for 4-[[(7R)-9-cyclopentyl-7-ethyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is CC[C@@H]1CN(C2CCCC2)c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc2N(C)C1=O.

What is the InChIKey of 4-[[(7R)-9-cyclopentyl-7-ethyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

The InChIKey is QKFBHYASVVSNKQ-LJQANCHMSA-N. The full InChI is InChI=1S/C29H41N7O3/c1-5-19-18-36(22-8-6-7-9-22)26-24(35(3)28(19)38)17-30-29(33-26)32-23-11-10-20(16-25(23)39-4)27(37)31-21-12-14-34(2)15-13-21/h10-11,16-17,19,21-22H,5-9,12-15,18H2,1-4H3,(H,31,37)(H,30,32,33)/t19-/m1/s1.

What are the key properties of 4-[[(7R)-9-cyclopentyl-7-ethyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

4-[[(7R)-9-cyclopentyl-7-ethyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 535.69 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(7R)-9-cyclopentyl-7-ethyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 42610722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).