3-methyl-1-[6-pyrimidin-2-yl-9-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one

C34H46N6O2 — CID 133071491

About 3-methyl-1-[6-pyrimidin-2-yl-9-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one

3-methyl-1-[6-pyrimidin-2-yl-9-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one (PubChem CID 133071491) has the molecular formula C34H46N6O2 and a molecular weight of 570.78 g/mol. Its IUPAC name is 3-methyl-1-[6-pyrimidin-2-yl-9-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one.

Molecular Properties

• Compound Name: 3-methyl-1-[6-pyrimidin-2-yl-9-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one
• PubChem CID: 133071491
• Molecular Formula: C34H46N6O2
• Molecular Weight: 570.78 g/mol
• Exact Mass: 570.37
• IUPAC Name: 3-methyl-1-[6-pyrimidin-2-yl-9-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one
• SMILES: CC(C)CC(=O)N1CCCN(c2ncccn2)CCN(Cc2cccc(OCCN3CCCC3)c2)Cc2ccccc21
• InChI: InChI=1S/C34H46N6O2/c1-28(2)24-33(41)40-19-9-18-39(34-35-14-8-15-36-34)21-20-38(27-30-11-3-4-13-32(30)40)26-29-10-7-12-31(25-29)42-23-22-37-16-5-6-17-37/h3-4,7-8,10-15,25,28H,5-6,9,16-24,26-27H2,1-2H3
• InChIKey: CPKGMAROLUENQN-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 65.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.78
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[6-pyrimidin-2-yl-9-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one?

The IUPAC name of 3-methyl-1-[6-pyrimidin-2-yl-9-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one (CID 133071491) is 3-methyl-1-[6-pyrimidin-2-yl-9-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one.

What is the SMILES notation for 3-methyl-1-[6-pyrimidin-2-yl-9-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one?

The canonical SMILES for 3-methyl-1-[6-pyrimidin-2-yl-9-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one is CC(C)CC(=O)N1CCCN(c2ncccn2)CCN(Cc2cccc(OCCN3CCCC3)c2)Cc2ccccc21.

What is the InChIKey of 3-methyl-1-[6-pyrimidin-2-yl-9-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one?

The InChIKey is CPKGMAROLUENQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N6O2/c1-28(2)24-33(41)40-19-9-18-39(34-35-14-8-15-36-34)21-20-38(27-30-11-3-4-13-32(30)40)26-29-10-7-12-31(25-29)42-23-22-37-16-5-6-17-37/h3-4,7-8,10-15,25,28H,5-6,9,16-24,26-27H2,1-2H3.

What are the key properties of 3-methyl-1-[6-pyrimidin-2-yl-9-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one?

3-methyl-1-[6-pyrimidin-2-yl-9-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one has a molecular weight of 570.78 g/mol, XLogP of 5.24, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[6-pyrimidin-2-yl-9-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one is sourced from PubChem (CID 133071491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).