4-[[9-(cyclobutadienyl)-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide

C25H26F2N6O4 — CID 67076416

About 4-[[9-(cyclobutadienyl)-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide

4-[[9-(cyclobutadienyl)-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide (PubChem CID 67076416) has the molecular formula C25H26F2N6O4 and a molecular weight of 512.52 g/mol. Its IUPAC name is 4-[[9-(cyclobutadienyl)-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[9-(cyclobutadienyl)-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide
• PubChem CID: 67076416
• Molecular Formula: C25H26F2N6O4
• Molecular Weight: 512.52 g/mol
• Exact Mass: 512.20
• IUPAC Name: 4-[[9-(cyclobutadienyl)-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide
• SMILES: COc1cc(C(=O)NC2CCOCC2)ccc1Nc1ncc2c(n1)N(C1=CC=C1)CC(F)(F)C(=O)N2C
• InChI: InChI=1S/C25H26F2N6O4/c1-32-19-13-28-24(31-21(19)33(17-4-3-5-17)14-25(26,27)23(32)35)30-18-7-6-15(12-20(18)36-2)22(34)29-16-8-10-37-11-9-16/h3-7,12-13,16H,8-11,14H2,1-2H3,(H,29,34)(H,28,30,31)
• InChIKey: BMVHPLXXGOYRNI-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.52
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[9-(cyclobutadienyl)-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide?

The IUPAC name of 4-[[9-(cyclobutadienyl)-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide (CID 67076416) is 4-[[9-(cyclobutadienyl)-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide.

What is the SMILES notation for 4-[[9-(cyclobutadienyl)-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide?

The canonical SMILES for 4-[[9-(cyclobutadienyl)-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide is COc1cc(C(=O)NC2CCOCC2)ccc1Nc1ncc2c(n1)N(C1=CC=C1)CC(F)(F)C(=O)N2C.

What is the InChIKey of 4-[[9-(cyclobutadienyl)-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide?

The InChIKey is BMVHPLXXGOYRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O4/c1-32-19-13-28-24(31-21(19)33(17-4-3-5-17)14-25(26,27)23(32)35)30-18-7-6-15(12-20(18)36-2)22(34)29-16-8-10-37-11-9-16/h3-7,12-13,16H,8-11,14H2,1-2H3,(H,29,34)(H,28,30,31).

What are the key properties of 4-[[9-(cyclobutadienyl)-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide?

4-[[9-(cyclobutadienyl)-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide has a molecular weight of 512.52 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[9-(cyclobutadienyl)-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide is sourced from PubChem (CID 67076416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).