N-cyclopropyl-3-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]benzenesulfonamide

C20H23N5O3S — CID 66958926

IUPACN-cyclopropyl-3-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]benzenesulfonamide
SMILESCC(C)Nc1nc(-c2cccc(S(=O)(=O)NC3CC3)c2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C20H23N5O3S/c1-12(2)22-19-18-17(21-11-25(3)20(18)26)10-16(23-19)13-5-4-6-15(9-13)29(27,28)24-14-7-8-14/h4-6,9-12,14,24H,7-8H2,1-3H3,(H,22,23)
InChIKeyYXUIUHOBDUNQBG-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.26
Rot. Bonds6

About N-cyclopropyl-3-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]benzenesulfonamide

N-cyclopropyl-3-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]benzenesulfonamide (PubChem CID 66958926) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-cyclopropyl-3-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]benzenesulfonamide
PubChem CID66958926
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC NameN-cyclopropyl-3-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]benzenesulfonamide
SMILESCC(C)Nc1nc(-c2cccc(S(=O)(=O)NC3CC3)c2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C20H23N5O3S/c1-12(2)22-19-18-17(21-11-25(3)20(18)26)10-16(23-19)13-5-4-6-15(9-13)29(27,28)24-14-7-8-14/h4-6,9-12,14,24H,7-8H2,1-3H3,(H,22,23)
InChIKeyYXUIUHOBDUNQBG-UHFFFAOYSA-N
XLogP2.26
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-Acyl-2,6-diaminopyridine deriv. 2t
CID 5330834
3-[methyl(phenyl)sulfamoyl]-N-(6-methyl-2-pyridinyl)benzamide
CID 2334656
3-Acyl-2,6-diaminopyridine deriv. 2u
CID 5330835
4-[[2-[2-(4H-imidazol-4-yl)ethylamino]-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 44528316
7-(4-methylphenyl)-5-[[(3S)-piperidin-3-yl]methylamino]-3H-pyrido[4,3-d]pyrimidin-4-one
CID 155521232
3-methyl-7-(4-methylphenyl)-5-[[(3S)-piperidin-3-yl]methylamino]pyrido[4,3-d]pyrimidin-4-one
CID 155544000
7-(4-Fluoro-3-methylsulfonylphenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
CID 50923115
5-(Cyclopropylamino)-3-methyl-7-[4-[(1-methylpiperidin-4-yl)amino]-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one
CID 50923119
5-(2-Methoxyethylamino)-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one
CID 50923266
3-Methyl-7-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-methylsulfonylphenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
CID 50923267
5-(Cyclopropylamino)-3-methyl-7-[4-[2-(4-methylpiperazin-1-yl)ethylamino]-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one
CID 50923268
2-Methyl-2-[4-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]phenyl]propanenitrile
CID 50923422

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]benzenesulfonamide?
The IUPAC name of N-cyclopropyl-3-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]benzenesulfonamide (CID 66958926) is N-cyclopropyl-3-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]benzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-3-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]benzenesulfonamide?
The canonical SMILES for N-cyclopropyl-3-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]benzenesulfonamide is CC(C)Nc1nc(-c2cccc(S(=O)(=O)NC3CC3)c2)cc2ncn(C)c(=O)c12.
What is the InChIKey of N-cyclopropyl-3-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]benzenesulfonamide?
The InChIKey is YXUIUHOBDUNQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-12(2)22-19-18-17(21-11-25(3)20(18)26)10-16(23-19)13-5-4-6-15(9-13)29(27,28)24-14-7-8-14/h4-6,9-12,14,24H,7-8H2,1-3H3,(H,22,23).
What are the key properties of N-cyclopropyl-3-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]benzenesulfonamide?
N-cyclopropyl-3-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]benzenesulfonamide has a molecular weight of 413.50 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]benzenesulfonamide is sourced from PubChem (CID 66958926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).