5-(3-hydroxypropylamino)-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one

C19H23N5O4S — CID 50923834

IUPAC5-(3-hydroxypropylamino)-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one
SMILESCNc1ccc(-c2cc3ncn(C)c(=O)c3c(NCCCO)n2)cc1S(C)(=O)=O
InChIInChI=1S/C19H23N5O4S/c1-20-13-6-5-12(9-16(13)29(3,27)28)14-10-15-17(19(26)24(2)11-22-15)18(23-14)21-7-4-8-25/h5-6,9-11,20,25H,4,7-8H2,1-3H3,(H,21,23)
InChIKeyVPPQMFMEDFWZRS-UHFFFAOYSA-N
MW417.49 g/mol
LogP1.24
Rot. Bonds7

About 5-(3-hydroxypropylamino)-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one

5-(3-hydroxypropylamino)-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one (PubChem CID 50923834) has the molecular formula C19H23N5O4S and a molecular weight of 417.49 g/mol. Its IUPAC name is 5-(3-hydroxypropylamino)-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(3-hydroxypropylamino)-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one
PubChem CID50923834
Molecular FormulaC19H23N5O4S
Molecular Weight417.49 g/mol
Exact Mass417.15
IUPAC Name5-(3-hydroxypropylamino)-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one
SMILESCNc1ccc(-c2cc3ncn(C)c(=O)c3c(NCCCO)n2)cc1S(C)(=O)=O
InChIInChI=1S/C19H23N5O4S/c1-20-13-6-5-12(9-16(13)29(3,27)28)14-10-15-17(19(26)24(2)11-22-15)18(23-14)21-7-4-8-25/h5-6,9-11,20,25H,4,7-8H2,1-3H3,(H,21,23)
InChIKeyVPPQMFMEDFWZRS-UHFFFAOYSA-N
XLogP1.24
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
7-[4-(4-Ethylpiperazin-1-yl)-3-methylsulfonylphenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
CID 50923558
5-(Cyclopropylamino)-3-methyl-7-(4-propan-2-ylsulfonylphenyl)pyrido[4,3-d]pyrimidin-4-one
CID 50923561
3-Methyl-7-(3-methylsulfonyl-4-pyrrolidin-1-ylphenyl)-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
CID 50923563
5-(Cyclopropylamino)-3-methyl-7-(4-methylsulfonyl-3-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
CID 50923698
5-(Cyclopropylamino)-7-[3-(4-ethylpiperazin-1-yl)-4-methylsulfonylphenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
CID 50923699
5-(2-Methoxyethylamino)-3-methyl-7-(4-methylsulfonyl-3-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
CID 50923701
5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one
CID 50923835

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxypropylamino)-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 5-(3-hydroxypropylamino)-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one (CID 50923834) is 5-(3-hydroxypropylamino)-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(3-hydroxypropylamino)-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(3-hydroxypropylamino)-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one is CNc1ccc(-c2cc3ncn(C)c(=O)c3c(NCCCO)n2)cc1S(C)(=O)=O.
What is the InChIKey of 5-(3-hydroxypropylamino)-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is VPPQMFMEDFWZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4S/c1-20-13-6-5-12(9-16(13)29(3,27)28)14-10-15-17(19(26)24(2)11-22-15)18(23-14)21-7-4-8-25/h5-6,9-11,20,25H,4,7-8H2,1-3H3,(H,21,23).
What are the key properties of 5-(3-hydroxypropylamino)-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one?
5-(3-hydroxypropylamino)-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 417.49 g/mol, XLogP of 1.24, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxypropylamino)-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 50923834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).