1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[(2-methylpyrimidin-4-yl)methyl]methanesulfonamide

C25H22N6O3S — CID 71602069

IUPAC1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[(2-methylpyrimidin-4-yl)methyl]methanesulfonamide
SMILESCc1nccc(CNS(=O)(=O)Cc2ccc3ccc4ncc(-c5cnn(C)c5)cc4c(=O)c3c2)n1
InChIInChI=1S/C25H22N6O3S/c1-16-26-8-7-21(30-16)13-29-35(33,34)15-17-3-4-18-5-6-24-23(25(32)22(18)9-17)10-19(11-27-24)20-12-28-31(2)14-20/h3-12,14,29H,13,15H2,1-2H3
InChIKeyWNLBPIPPGQLBMU-UHFFFAOYSA-N
MW486.56 g/mol
LogP2.87
Rot. Bonds6

About 1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[(2-methylpyrimidin-4-yl)methyl]methanesulfonamide

1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[(2-methylpyrimidin-4-yl)methyl]methanesulfonamide (PubChem CID 71602069) has the molecular formula C25H22N6O3S and a molecular weight of 486.56 g/mol. Its IUPAC name is 1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[(2-methylpyrimidin-4-yl)methyl]methanesulfonamide.

Molecular Properties

Compound Name1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[(2-methylpyrimidin-4-yl)methyl]methanesulfonamide
PubChem CID71602069
Molecular FormulaC25H22N6O3S
Molecular Weight486.56 g/mol
Exact Mass486.15
IUPAC Name1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[(2-methylpyrimidin-4-yl)methyl]methanesulfonamide
SMILESCc1nccc(CNS(=O)(=O)Cc2ccc3ccc4ncc(-c5cnn(C)c5)cc4c(=O)c3c2)n1
InChIInChI=1S/C25H22N6O3S/c1-16-26-8-7-21(30-16)13-29-35(33,34)15-17-3-4-18-5-6-24-23(25(32)22(18)9-17)10-19(11-27-24)20-12-28-31(2)14-20/h3-12,14,29H,13,15H2,1-2H3
InChIKeyWNLBPIPPGQLBMU-UHFFFAOYSA-N
XLogP2.87
TPSA119.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[(2-methylpyrimidin-4-yl)methyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[(2-methylpyrimidin-4-yl)methyl]methanesulfonamide?
The IUPAC name of 1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[(2-methylpyrimidin-4-yl)methyl]methanesulfonamide (CID 71602069) is 1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[(2-methylpyrimidin-4-yl)methyl]methanesulfonamide.
What is the SMILES notation for 1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[(2-methylpyrimidin-4-yl)methyl]methanesulfonamide?
The canonical SMILES for 1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[(2-methylpyrimidin-4-yl)methyl]methanesulfonamide is Cc1nccc(CNS(=O)(=O)Cc2ccc3ccc4ncc(-c5cnn(C)c5)cc4c(=O)c3c2)n1.
What is the InChIKey of 1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[(2-methylpyrimidin-4-yl)methyl]methanesulfonamide?
The InChIKey is WNLBPIPPGQLBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3S/c1-16-26-8-7-21(30-16)13-29-35(33,34)15-17-3-4-18-5-6-24-23(25(32)22(18)9-17)10-19(11-27-24)20-12-28-31(2)14-20/h3-12,14,29H,13,15H2,1-2H3.
What are the key properties of 1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[(2-methylpyrimidin-4-yl)methyl]methanesulfonamide?
1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[(2-methylpyrimidin-4-yl)methyl]methanesulfonamide has a molecular weight of 486.56 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[(2-methylpyrimidin-4-yl)methyl]methanesulfonamide is sourced from PubChem (CID 71602069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).