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

C26H35N7O2 — CID 143809883

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

4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methyl-N-(pyrrolidin-3-ylmethyl)benzamide (PubChem CID 143809883) has the molecular formula C26H35N7O2 and a molecular weight of 477.61 g/mol. Its IUPAC name is 4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methyl-N-(pyrrolidin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methyl-N-(pyrrolidin-3-ylmethyl)benzamide
• PubChem CID: 143809883
• Molecular Formula: C26H35N7O2
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.29
• IUPAC Name: 4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methyl-N-(pyrrolidin-3-ylmethyl)benzamide
• SMILES: Cc1cc(C(=O)NCC2CCNC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CCC(=O)N2C
• InChI: InChI=1S/C26H35N7O2/c1-17-13-19(25(35)28-15-18-9-11-27-14-18)7-8-21(17)30-26-29-16-22-24(31-26)33(20-5-3-4-6-20)12-10-23(34)32(22)2/h7-8,13,16,18,20,27H,3-6,9-12,14-15H2,1-2H3,(H,28,35)(H,29,30,31)
• InChIKey: YBGUKGJAEOOVSP-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 102.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methyl-N-(pyrrolidin-3-ylmethyl)benzamide (CID 143809883) is 4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methyl-N-(pyrrolidin-3-ylmethyl)benzamide.

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

The canonical SMILES for 4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methyl-N-(pyrrolidin-3-ylmethyl)benzamide is Cc1cc(C(=O)NCC2CCNC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CCC(=O)N2C.

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

The InChIKey is YBGUKGJAEOOVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O2/c1-17-13-19(25(35)28-15-18-9-11-27-14-18)7-8-21(17)30-26-29-16-22-24(31-26)33(20-5-3-4-6-20)12-10-23(34)32(22)2/h7-8,13,16,18,20,27H,3-6,9-12,14-15H2,1-2H3,(H,28,35)(H,29,30,31).

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

4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methyl-N-(pyrrolidin-3-ylmethyl)benzamide has a molecular weight of 477.61 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methyl-N-(pyrrolidin-3-ylmethyl)benzamide is sourced from PubChem (CID 143809883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).