4-[(9-cyclopentyl-7-ethyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide

C27H36FN7O3 — CID 25252912

About 4-[(9-cyclopentyl-7-ethyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide

4-[(9-cyclopentyl-7-ethyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide (PubChem CID 25252912) has the molecular formula C27H36FN7O3 and a molecular weight of 525.63 g/mol. Its IUPAC name is 4-[(9-cyclopentyl-7-ethyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide.

Molecular Properties

• Compound Name: 4-[(9-cyclopentyl-7-ethyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide
• PubChem CID: 25252912
• Molecular Formula: C27H36FN7O3
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.29
• IUPAC Name: 4-[(9-cyclopentyl-7-ethyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide
• SMILES: CCC1(F)CN(C2CCCC2)c2nc(Nc3ccc(C(=O)NC4CN(C)C4)cc3OC)ncc2N(C)C1=O
• InChI: InChI=1S/C27H36FN7O3/c1-5-27(28)16-35(19-8-6-7-9-19)23-21(34(3)25(27)37)13-29-26(32-23)31-20-11-10-17(12-22(20)38-4)24(36)30-18-14-33(2)15-18/h10-13,18-19H,5-9,14-16H2,1-4H3,(H,30,36)(H,29,31,32)
• InChIKey: KLNWPEATCXZBND-UHFFFAOYSA-N
• XLogP: 3.12
• 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	525.63
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[(9-cyclopentyl-7-ethyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide (CID 25252912) is 4-[(9-cyclopentyl-7-ethyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide.

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

The canonical SMILES for 4-[(9-cyclopentyl-7-ethyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide is CCC1(F)CN(C2CCCC2)c2nc(Nc3ccc(C(=O)NC4CN(C)C4)cc3OC)ncc2N(C)C1=O.

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

The InChIKey is KLNWPEATCXZBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN7O3/c1-5-27(28)16-35(19-8-6-7-9-19)23-21(34(3)25(27)37)13-29-26(32-23)31-20-11-10-17(12-22(20)38-4)24(36)30-18-14-33(2)15-18/h10-13,18-19H,5-9,14-16H2,1-4H3,(H,30,36)(H,29,31,32).

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

4-[(9-cyclopentyl-7-ethyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide has a molecular weight of 525.63 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(9-cyclopentyl-7-ethyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide is sourced from PubChem (CID 25252912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).