3-[5-(cyclopropylamino)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzenesulfonamide

C19H21N5O4S — CID 50924891

IUPAC3-[5-(cyclopropylamino)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzenesulfonamide
SMILESCn1cnc2cc(-c3cccc(S(=O)(=O)NCCO)c3)nc(NC3CC3)c2c1=O
InChIInChI=1S/C19H21N5O4S/c1-24-11-20-16-10-15(23-18(17(16)19(24)26)22-13-5-6-13)12-3-2-4-14(9-12)29(27,28)21-7-8-25/h2-4,9-11,13,21,25H,5-8H2,1H3,(H,22,23)
InChIKeyNEVACCLXPAJARS-UHFFFAOYSA-N
MW415.48 g/mol
LogP0.84
Rot. Bonds7

About 3-[5-(cyclopropylamino)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzenesulfonamide

3-[5-(cyclopropylamino)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzenesulfonamide (PubChem CID 50924891) has the molecular formula C19H21N5O4S and a molecular weight of 415.48 g/mol. Its IUPAC name is 3-[5-(cyclopropylamino)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[5-(cyclopropylamino)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzenesulfonamide
PubChem CID50924891
Molecular FormulaC19H21N5O4S
Molecular Weight415.48 g/mol
Exact Mass415.13
IUPAC Name3-[5-(cyclopropylamino)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzenesulfonamide
SMILESCn1cnc2cc(-c3cccc(S(=O)(=O)NCCO)c3)nc(NC3CC3)c2c1=O
InChIInChI=1S/C19H21N5O4S/c1-24-11-20-16-10-15(23-18(17(16)19(24)26)22-13-5-6-13)12-3-2-4-14(9-12)29(27,28)21-7-8-25/h2-4,9-11,13,21,25H,5-8H2,1H3,(H,22,23)
InChIKeyNEVACCLXPAJARS-UHFFFAOYSA-N
XLogP0.84
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[5-(cyclopropylamino)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]-N-methylbenzenesulfonamide
CID 66959397
5-(cyclopropylamino)-3-methyl-7-(4-propan-2-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
CID 66959853
5-(cyclopropylamino)-3-methyl-7-[4-[2-[(1-methylpiperidin-4-yl)amino]ethyl]phenyl]pyrido[4,3-d]pyrimidin-4-one
CID 66958881
5-(cyclopropylamino)-7-[6-(3-methoxypropylamino)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
CID 66959207
5-(cyclopropylamino)-7-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3-methylpyrido[4,3-d]pyrimidin-4-one
CID 66959740
5-(2-methoxyethylamino)-3-methyl-7-[4-[(1-methylpiperidin-4-yl)amino]-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one
CID 66958766
7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[(6-oxopiperidin-3-yl)amino]pyrido[4,3-d]pyrimidin-4-one
CID 66958842
7-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylphenyl]-3-methyl-5-[[(3R)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one
CID 66959387
7-(3,4-dimethoxyphenyl)-3-methyl-5-[[(3R)-piperidin-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one
CID 66891408
5-(2-hydroxyethylamino)-3-methyl-7-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrido[4,3-d]pyrimidin-4-one
CID 50924117
7-[4-(1-ethylpiperidin-4-yl)-3-methylphenyl]-3-methyl-5-[[(3R)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one
CID 66959363
7-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-3-methyl-5-[[(3R)-oxolan-3-yl]amino]pyrido[4,3-d]pyrimidin-4-one
CID 66959684

Frequently Asked Questions

What is the IUPAC name of 3-[5-(cyclopropylamino)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzenesulfonamide?
The IUPAC name of 3-[5-(cyclopropylamino)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzenesulfonamide (CID 50924891) is 3-[5-(cyclopropylamino)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzenesulfonamide.
What is the SMILES notation for 3-[5-(cyclopropylamino)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzenesulfonamide?
The canonical SMILES for 3-[5-(cyclopropylamino)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzenesulfonamide is Cn1cnc2cc(-c3cccc(S(=O)(=O)NCCO)c3)nc(NC3CC3)c2c1=O.
What is the InChIKey of 3-[5-(cyclopropylamino)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzenesulfonamide?
The InChIKey is NEVACCLXPAJARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4S/c1-24-11-20-16-10-15(23-18(17(16)19(24)26)22-13-5-6-13)12-3-2-4-14(9-12)29(27,28)21-7-8-25/h2-4,9-11,13,21,25H,5-8H2,1H3,(H,22,23).
What are the key properties of 3-[5-(cyclopropylamino)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzenesulfonamide?
3-[5-(cyclopropylamino)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzenesulfonamide has a molecular weight of 415.48 g/mol, XLogP of 0.84, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(cyclopropylamino)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzenesulfonamide is sourced from PubChem (CID 50924891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).