3-[2-acetyl-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C29H31FN6O3 — CID 133072664

IUPAC3-[2-acetyl-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC(=O)N1CCCN(Cc2ccc(F)cc2)CCN(C(=O)c2c[nH]n3c(=O)cc(C)nc23)Cc2ccccc21
InChIInChI=1S/C29H31FN6O3/c1-20-16-27(38)36-28(32-20)25(17-31-36)29(39)34-15-14-33(18-22-8-10-24(30)11-9-22)12-5-13-35(21(2)37)26-7-4-3-6-23(26)19-34/h3-4,6-11,16-17,31H,5,12-15,18-19H2,1-2H3
InChIKeyYKMOVANWPIWWFS-UHFFFAOYSA-N
MW530.60 g/mol
LogP3.37
Rot. Bonds3

About 3-[2-acetyl-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

3-[2-acetyl-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 133072664) has the molecular formula C29H31FN6O3 and a molecular weight of 530.60 g/mol. Its IUPAC name is 3-[2-acetyl-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-[2-acetyl-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID133072664
Molecular FormulaC29H31FN6O3
Molecular Weight530.60 g/mol
Exact Mass530.24
IUPAC Name3-[2-acetyl-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC(=O)N1CCCN(Cc2ccc(F)cc2)CCN(C(=O)c2c[nH]n3c(=O)cc(C)nc23)Cc2ccccc21
InChIInChI=1S/C29H31FN6O3/c1-20-16-27(38)36-28(32-20)25(17-31-36)29(39)34-15-14-33(18-22-8-10-24(30)11-9-22)12-5-13-35(21(2)37)26-7-4-3-6-23(26)19-34/h3-4,6-11,16-17,31H,5,12-15,18-19H2,1-2H3
InChIKeyYKMOVANWPIWWFS-UHFFFAOYSA-N
XLogP3.37
TPSA94.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-acetyl-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-acetyl-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-[2-acetyl-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 133072664) is 3-[2-acetyl-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-[2-acetyl-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-[2-acetyl-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is CC(=O)N1CCCN(Cc2ccc(F)cc2)CCN(C(=O)c2c[nH]n3c(=O)cc(C)nc23)Cc2ccccc21.
What is the InChIKey of 3-[2-acetyl-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is YKMOVANWPIWWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O3/c1-20-16-27(38)36-28(32-20)25(17-31-36)29(39)34-15-14-33(18-22-8-10-24(30)11-9-22)12-5-13-35(21(2)37)26-7-4-3-6-23(26)19-34/h3-4,6-11,16-17,31H,5,12-15,18-19H2,1-2H3.
What are the key properties of 3-[2-acetyl-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-[2-acetyl-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 530.60 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-acetyl-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 133072664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).