cyclohexyl-[15-methyl-9-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone

C35H52N6O2 — CID 110064912

About cyclohexyl-[15-methyl-9-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone

cyclohexyl-[15-methyl-9-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone (PubChem CID 110064912) has the molecular formula C35H52N6O2 and a molecular weight of 588.84 g/mol. Its IUPAC name is cyclohexyl-[15-methyl-9-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone.

Molecular Properties

• Compound Name: cyclohexyl-[15-methyl-9-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone
• PubChem CID: 110064912
• Molecular Formula: C35H52N6O2
• Molecular Weight: 588.84 g/mol
• Exact Mass: 588.42
• IUPAC Name: cyclohexyl-[15-methyl-9-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone
• SMILES: Cc1cccc2c1N(C(=O)C1CCCCC1)CCCN(C(C)C)CCN(C(=O)c1cnc(N3CCC(C)CC3)nc1C)C2
• InChI: InChI=1S/C35H52N6O2/c1-25(2)38-17-10-18-41(33(42)29-12-7-6-8-13-29)32-27(4)11-9-14-30(32)24-40(22-21-38)34(43)31-23-36-35(37-28(31)5)39-19-15-26(3)16-20-39/h9,11,14,23,25-26,29H,6-8,10,12-13,15-22,24H2,1-5H3
• InChIKey: QWQLQICGQDUBDY-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 72.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.84
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[15-methyl-9-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone?

The IUPAC name of cyclohexyl-[15-methyl-9-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone (CID 110064912) is cyclohexyl-[15-methyl-9-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone.

What is the SMILES notation for cyclohexyl-[15-methyl-9-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone?

The canonical SMILES for cyclohexyl-[15-methyl-9-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone is Cc1cccc2c1N(C(=O)C1CCCCC1)CCCN(C(C)C)CCN(C(=O)c1cnc(N3CCC(C)CC3)nc1C)C2.

What is the InChIKey of cyclohexyl-[15-methyl-9-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone?

The InChIKey is QWQLQICGQDUBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52N6O2/c1-25(2)38-17-10-18-41(33(42)29-12-7-6-8-13-29)32-27(4)11-9-14-30(32)24-40(22-21-38)34(43)31-23-36-35(37-28(31)5)39-19-15-26(3)16-20-39/h9,11,14,23,25-26,29H,6-8,10,12-13,15-22,24H2,1-5H3.

What are the key properties of cyclohexyl-[15-methyl-9-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone?

cyclohexyl-[15-methyl-9-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone has a molecular weight of 588.84 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl-[15-methyl-9-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone is sourced from PubChem (CID 110064912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).