1-(2-acetyl-14-chloro-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one

C26H37ClN6O2 — CID 133072912

About 1-(2-acetyl-14-chloro-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one

1-(2-acetyl-14-chloro-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one (PubChem CID 133072912) has the molecular formula C26H37ClN6O2 and a molecular weight of 501.08 g/mol. Its IUPAC name is 1-(2-acetyl-14-chloro-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one.

Molecular Properties

• Compound Name: 1-(2-acetyl-14-chloro-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one
• PubChem CID: 133072912
• Molecular Formula: C26H37ClN6O2
• Molecular Weight: 501.08 g/mol
• Exact Mass: 500.27
• IUPAC Name: 1-(2-acetyl-14-chloro-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one
• SMILES: CC(=O)N1CCCN(C(C)C)CCN(C(=O)CCNc2nc(C)cc(C)n2)Cc2ccc(Cl)cc21
• InChI: InChI=1S/C26H37ClN6O2/c1-18(2)31-11-6-12-33(21(5)34)24-16-23(27)8-7-22(24)17-32(14-13-31)25(35)9-10-28-26-29-19(3)15-20(4)30-26/h7-8,15-16,18H,6,9-14,17H2,1-5H3,(H,28,29,30)
• InChIKey: ZRAMBFGBURRKJF-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 81.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.08
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetyl-14-chloro-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one?

The IUPAC name of 1-(2-acetyl-14-chloro-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one (CID 133072912) is 1-(2-acetyl-14-chloro-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one.

What is the SMILES notation for 1-(2-acetyl-14-chloro-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one?

The canonical SMILES for 1-(2-acetyl-14-chloro-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one is CC(=O)N1CCCN(C(C)C)CCN(C(=O)CCNc2nc(C)cc(C)n2)Cc2ccc(Cl)cc21.

What is the InChIKey of 1-(2-acetyl-14-chloro-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one?

The InChIKey is ZRAMBFGBURRKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37ClN6O2/c1-18(2)31-11-6-12-33(21(5)34)24-16-23(27)8-7-22(24)17-32(14-13-31)25(35)9-10-28-26-29-19(3)15-20(4)30-26/h7-8,15-16,18H,6,9-14,17H2,1-5H3,(H,28,29,30).

What are the key properties of 1-(2-acetyl-14-chloro-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one?

1-(2-acetyl-14-chloro-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one has a molecular weight of 501.08 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-acetyl-14-chloro-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one is sourced from PubChem (CID 133072912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).