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

C28H41N7O3 — CID 163818079

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

4-[(9-butan-2-yl-5,7,8-trimethyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 163818079) has the molecular formula C28H41N7O3 and a molecular weight of 523.68 g/mol. Its IUPAC name is 4-[(9-butan-2-yl-5,7,8-trimethyl-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-[(9-butan-2-yl-5,7,8-trimethyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 163818079
• Molecular Formula: C28H41N7O3
• Molecular Weight: 523.68 g/mol
• Exact Mass: 523.33
• IUPAC Name: 4-[(9-butan-2-yl-5,7,8-trimethyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
• SMILES: CCC(C)N1c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc2N(C)C(=O)C(C)C1C
• InChI: InChI=1S/C28H41N7O3/c1-8-17(2)35-19(4)18(3)27(37)34(6)23-16-29-28(32-25(23)35)31-22-10-9-20(15-24(22)38-7)26(36)30-21-11-13-33(5)14-12-21/h9-10,15-19,21H,8,11-14H2,1-7H3,(H,30,36)(H,29,31,32)
• InChIKey: NTAPIYCYAPUYAA-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 102.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.68
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(9-butan-2-yl-5,7,8-trimethyl-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-[(9-butan-2-yl-5,7,8-trimethyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 163818079) is 4-[(9-butan-2-yl-5,7,8-trimethyl-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-[(9-butan-2-yl-5,7,8-trimethyl-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-[(9-butan-2-yl-5,7,8-trimethyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is CCC(C)N1c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc2N(C)C(=O)C(C)C1C.

What is the InChIKey of 4-[(9-butan-2-yl-5,7,8-trimethyl-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 NTAPIYCYAPUYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N7O3/c1-8-17(2)35-19(4)18(3)27(37)34(6)23-16-29-28(32-25(23)35)31-22-10-9-20(15-24(22)38-7)26(36)30-21-11-13-33(5)14-12-21/h9-10,15-19,21H,8,11-14H2,1-7H3,(H,30,36)(H,29,31,32).

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

4-[(9-butan-2-yl-5,7,8-trimethyl-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 523.68 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(9-butan-2-yl-5,7,8-trimethyl-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 163818079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).