5-(cyclopropylamino)-3-methyl-7-(3-methylsulfonyl-4-pyrrolidin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one

C22H25N5O3S — CID 66959234

IUPAC5-(cyclopropylamino)-3-methyl-7-(3-methylsulfonyl-4-pyrrolidin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(N4CCCC4)c(S(C)(=O)=O)c3)nc(NC3CC3)c2c1=O
InChIInChI=1S/C22H25N5O3S/c1-26-13-23-17-12-16(25-21(20(17)22(26)28)24-15-6-7-15)14-5-8-18(27-9-3-4-10-27)19(11-14)31(2,29)30/h5,8,11-13,15H,3-4,6-7,9-10H2,1-2H3,(H,24,25)
InChIKeyYFPPVJKKJFUKOK-UHFFFAOYSA-N
MW439.54 g/mol
LogP2.57
Rot. Bonds5

About 5-(cyclopropylamino)-3-methyl-7-(3-methylsulfonyl-4-pyrrolidin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one

5-(cyclopropylamino)-3-methyl-7-(3-methylsulfonyl-4-pyrrolidin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one (PubChem CID 66959234) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 5-(cyclopropylamino)-3-methyl-7-(3-methylsulfonyl-4-pyrrolidin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(cyclopropylamino)-3-methyl-7-(3-methylsulfonyl-4-pyrrolidin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
PubChem CID66959234
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name5-(cyclopropylamino)-3-methyl-7-(3-methylsulfonyl-4-pyrrolidin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(N4CCCC4)c(S(C)(=O)=O)c3)nc(NC3CC3)c2c1=O
InChIInChI=1S/C22H25N5O3S/c1-26-13-23-17-12-16(25-21(20(17)22(26)28)24-15-6-7-15)14-5-8-18(27-9-3-4-10-27)19(11-14)31(2,29)30/h5,8,11-13,15H,3-4,6-7,9-10H2,1-2H3,(H,24,25)
InChIKeyYFPPVJKKJFUKOK-UHFFFAOYSA-N
XLogP2.57
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(3-Hydroxypropylamino)-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one
CID 50923834

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylamino)-3-methyl-7-(3-methylsulfonyl-4-pyrrolidin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 5-(cyclopropylamino)-3-methyl-7-(3-methylsulfonyl-4-pyrrolidin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one (CID 66959234) is 5-(cyclopropylamino)-3-methyl-7-(3-methylsulfonyl-4-pyrrolidin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(cyclopropylamino)-3-methyl-7-(3-methylsulfonyl-4-pyrrolidin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(cyclopropylamino)-3-methyl-7-(3-methylsulfonyl-4-pyrrolidin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one is Cn1cnc2cc(-c3ccc(N4CCCC4)c(S(C)(=O)=O)c3)nc(NC3CC3)c2c1=O.
What is the InChIKey of 5-(cyclopropylamino)-3-methyl-7-(3-methylsulfonyl-4-pyrrolidin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is YFPPVJKKJFUKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-26-13-23-17-12-16(25-21(20(17)22(26)28)24-15-6-7-15)14-5-8-18(27-9-3-4-10-27)19(11-14)31(2,29)30/h5,8,11-13,15H,3-4,6-7,9-10H2,1-2H3,(H,24,25).
What are the key properties of 5-(cyclopropylamino)-3-methyl-7-(3-methylsulfonyl-4-pyrrolidin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one?
5-(cyclopropylamino)-3-methyl-7-(3-methylsulfonyl-4-pyrrolidin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 439.54 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylamino)-3-methyl-7-(3-methylsulfonyl-4-pyrrolidin-1-ylphenyl)pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66959234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).