1-[6-benzyl-14-chloro-9-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone

C33H41ClN6O2 — CID 133068798

About 1-[6-benzyl-14-chloro-9-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone

1-[6-benzyl-14-chloro-9-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone (PubChem CID 133068798) has the molecular formula C33H41ClN6O2 and a molecular weight of 589.18 g/mol. Its IUPAC name is 1-[6-benzyl-14-chloro-9-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[6-benzyl-14-chloro-9-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone
• PubChem CID: 133068798
• Molecular Formula: C33H41ClN6O2
• Molecular Weight: 589.18 g/mol
• Exact Mass: 588.30
• IUPAC Name: 1-[6-benzyl-14-chloro-9-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone
• SMILES: CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)c2cnc(N3CCC(C)CC3)nc2C)Cc2ccc(Cl)cc21
• InChI: InChI=1S/C33H41ClN6O2/c1-24-12-16-38(17-13-24)33-35-21-30(25(2)36-33)32(42)39-19-18-37(22-27-8-5-4-6-9-27)14-7-15-40(26(3)41)31-20-29(34)11-10-28(31)23-39/h4-6,8-11,20-21,24H,7,12-19,22-23H2,1-3H3
• InChIKey: GGLCIQBBOCDHKZ-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 72.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.18
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-benzyl-14-chloro-9-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone?

The IUPAC name of 1-[6-benzyl-14-chloro-9-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone (CID 133068798) is 1-[6-benzyl-14-chloro-9-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone.

What is the SMILES notation for 1-[6-benzyl-14-chloro-9-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone?

The canonical SMILES for 1-[6-benzyl-14-chloro-9-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone is CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)c2cnc(N3CCC(C)CC3)nc2C)Cc2ccc(Cl)cc21.

What is the InChIKey of 1-[6-benzyl-14-chloro-9-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone?

The InChIKey is GGLCIQBBOCDHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41ClN6O2/c1-24-12-16-38(17-13-24)33-35-21-30(25(2)36-33)32(42)39-19-18-37(22-27-8-5-4-6-9-27)14-7-15-40(26(3)41)31-20-29(34)11-10-28(31)23-39/h4-6,8-11,20-21,24H,7,12-19,22-23H2,1-3H3.

What are the key properties of 1-[6-benzyl-14-chloro-9-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone?

1-[6-benzyl-14-chloro-9-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone has a molecular weight of 589.18 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-benzyl-14-chloro-9-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone is sourced from PubChem (CID 133068798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).