6-cyclopentyl-9-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

C21H28N8O — CID 134792276

About 6-cyclopentyl-9-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

6-cyclopentyl-9-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 134792276) has the molecular formula C21H28N8O and a molecular weight of 408.51 g/mol. Its IUPAC name is 6-cyclopentyl-9-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

• Compound Name: 6-cyclopentyl-9-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
• PubChem CID: 134792276
• Molecular Formula: C21H28N8O
• Molecular Weight: 408.51 g/mol
• Exact Mass: 408.24
• IUPAC Name: 6-cyclopentyl-9-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
• SMILES: CN1CC(=O)N(C2CCCC2)Cc2c1ncnc2N1CCN(c2ncccn2)CC1
• InChI: InChI=1S/C21H28N8O/c1-26-14-18(30)29(16-5-2-3-6-16)13-17-19(26)24-15-25-20(17)27-9-11-28(12-10-27)21-22-7-4-8-23-21/h4,7-8,15-16H,2-3,5-6,9-14H2,1H3
• InChIKey: LPEFPUKJFMPVBC-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 81.59 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.51
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-9-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?

The IUPAC name of 6-cyclopentyl-9-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (CID 134792276) is 6-cyclopentyl-9-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

What is the SMILES notation for 6-cyclopentyl-9-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?

The canonical SMILES for 6-cyclopentyl-9-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is CN1CC(=O)N(C2CCCC2)Cc2c1ncnc2N1CCN(c2ncccn2)CC1.

What is the InChIKey of 6-cyclopentyl-9-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?

The InChIKey is LPEFPUKJFMPVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8O/c1-26-14-18(30)29(16-5-2-3-6-16)13-17-19(26)24-15-25-20(17)27-9-11-28(12-10-27)21-22-7-4-8-23-21/h4,7-8,15-16H,2-3,5-6,9-14H2,1H3.

What are the key properties of 6-cyclopentyl-9-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?

6-cyclopentyl-9-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 408.51 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopentyl-9-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 134792276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).