N-(1-cyanoborinan-4-yl)-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzamide;ethane

C29H37BF3N7O3 — CID 143783267

About N-(1-cyanoborinan-4-yl)-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzamide;ethane

N-(1-cyanoborinan-4-yl)-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzamide;ethane (PubChem CID 143783267) has the molecular formula C29H37BF3N7O3 and a molecular weight of 599.47 g/mol. Its IUPAC name is N-(1-cyanoborinan-4-yl)-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzamide;ethane.

Molecular Properties

• Compound Name: N-(1-cyanoborinan-4-yl)-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzamide;ethane
• PubChem CID: 143783267
• Molecular Formula: C29H37BF3N7O3
• Molecular Weight: 599.47 g/mol
• Exact Mass: 599.30
• IUPAC Name: N-(1-cyanoborinan-4-yl)-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzamide;ethane
• SMILES: CC.COc1cc(C(=O)NC2CCB(C#N)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
• InChI: InChI=1S/C27H31BF3N7O3.C2H6/c1-37-21-13-33-26(36-23(21)38(17-5-3-4-6-17)14-27(30,31)25(37)40)35-20-12-19(29)18(11-22(20)41-2)24(39)34-16-7-9-28(15-32)10-8-16;1-2/h11-13,16-17H,3-10,14H2,1-2H3,(H,34,39)(H,33,35,36);1-2H3
• InChIKey: AHMYEZBGQOEPMD-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 123.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.47
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanoborinan-4-yl)-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzamide;ethane?

The IUPAC name of N-(1-cyanoborinan-4-yl)-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzamide;ethane (CID 143783267) is N-(1-cyanoborinan-4-yl)-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzamide;ethane.

What is the SMILES notation for N-(1-cyanoborinan-4-yl)-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzamide;ethane?

The canonical SMILES for N-(1-cyanoborinan-4-yl)-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzamide;ethane is CC.COc1cc(C(=O)NC2CCB(C#N)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C.

What is the InChIKey of N-(1-cyanoborinan-4-yl)-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzamide;ethane?

The InChIKey is AHMYEZBGQOEPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BF3N7O3.C2H6/c1-37-21-13-33-26(36-23(21)38(17-5-3-4-6-17)14-27(30,31)25(37)40)35-20-12-19(29)18(11-22(20)41-2)24(39)34-16-7-9-28(15-32)10-8-16;1-2/h11-13,16-17H,3-10,14H2,1-2H3,(H,34,39)(H,33,35,36);1-2H3.

What are the key properties of N-(1-cyanoborinan-4-yl)-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzamide;ethane?

N-(1-cyanoborinan-4-yl)-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzamide;ethane has a molecular weight of 599.47 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyanoborinan-4-yl)-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzamide;ethane is sourced from PubChem (CID 143783267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).