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

C19H14N4O3S — CID 15981111

IUPACN-(2-oxo-5-pyrimidin-5-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2ccc3ncc(-c4cncnc4)cc3c(=O)c2c1
InChIInChI=1S/C19H14N4O3S/c1-27(25,26)23-15-4-2-12-3-5-18-17(19(24)16(12)7-15)6-13(10-22-18)14-8-20-11-21-9-14/h2-11,23H,1H3
InChIKeyCYJYBSZEEQSVBG-UHFFFAOYSA-N
MW378.41 g/mol
LogP2.58
Rot. Bonds3

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

N-(2-oxo-5-pyrimidin-5-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide (PubChem CID 15981111) has the molecular formula C19H14N4O3S and a molecular weight of 378.41 g/mol. Its IUPAC name is N-(2-oxo-5-pyrimidin-5-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide.

Molecular Properties

Compound NameN-(2-oxo-5-pyrimidin-5-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide
PubChem CID15981111
Molecular FormulaC19H14N4O3S
Molecular Weight378.41 g/mol
Exact Mass378.08
IUPAC NameN-(2-oxo-5-pyrimidin-5-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2ccc3ncc(-c4cncnc4)cc3c(=O)c2c1
InChIInChI=1S/C19H14N4O3S/c1-27(25,26)23-15-4-2-12-3-5-18-17(19(24)16(12)7-15)6-13(10-22-18)14-8-20-11-21-9-14/h2-11,23H,1H3
InChIKeyCYJYBSZEEQSVBG-UHFFFAOYSA-N
XLogP2.58
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

Jnk-IN-9
CID 57340687
US10450297, Example 53
CID 57584626
2-amino-4-phenyl-8-(2-(pyridin-4-yl)ethylamino)-5H-indeno[1,2-d]pyrimidin-5-one
CID 46888823
2-amino-4-phenyl-8-(2-(pyridin-2-yl)ethylamino)-5H-indeno[1,2-d]pyrimidin-5-one
CID 46888824
N-(4-acetylphenyl)-4-(3-pyridinyl)-2-pyrimidinamine
CID 14347036
N-(5-oxo-3-phenyl-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl)methanesulfonamide
CID 15981007
N-(2-oxo-5-pyridin-4-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide
CID 15981107
N-(2-oxo-5-pyridin-3-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide
CID 15981108
N-[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]methanesulfonamide
CID 15981180
N-[3-(4-isopropylpiperazin-1-yl)-5-oxo-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl]methanesulfonamide
CID 16035632
N-methyl-N-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide
CID 53309972
N-(2-oxo-5-piperidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide
CID 53310119

Frequently Asked Questions

What is the IUPAC name of N-(2-oxo-5-pyrimidin-5-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide?
The IUPAC name of N-(2-oxo-5-pyrimidin-5-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide (CID 15981111) is N-(2-oxo-5-pyrimidin-5-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide.
What is the SMILES notation for N-(2-oxo-5-pyrimidin-5-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide?
The canonical SMILES for N-(2-oxo-5-pyrimidin-5-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide is CS(=O)(=O)Nc1ccc2ccc3ncc(-c4cncnc4)cc3c(=O)c2c1.
What is the InChIKey of N-(2-oxo-5-pyrimidin-5-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide?
The InChIKey is CYJYBSZEEQSVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O3S/c1-27(25,26)23-15-4-2-12-3-5-18-17(19(24)16(12)7-15)6-13(10-22-18)14-8-20-11-21-9-14/h2-11,23H,1H3.
What are the key properties of N-(2-oxo-5-pyrimidin-5-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide?
N-(2-oxo-5-pyrimidin-5-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide has a molecular weight of 378.41 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-oxo-5-pyrimidin-5-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide is sourced from PubChem (CID 15981111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).