3-methyl-7-[4-(2-morpholin-4-ylethylsulfonyl)phenyl]-5-(oxolan-3-ylamino)pyrido[4,3-d]pyrimidin-4-one

C24H29N5O5S — CID 66958883

IUPAC3-methyl-7-[4-(2-morpholin-4-ylethylsulfonyl)phenyl]-5-(oxolan-3-ylamino)pyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(S(=O)(=O)CCN4CCOCC4)cc3)nc(NC3CCOC3)c2c1=O
InChIInChI=1S/C24H29N5O5S/c1-28-16-25-21-14-20(27-23(22(21)24(28)30)26-18-6-10-34-15-18)17-2-4-19(5-3-17)35(31,32)13-9-29-7-11-33-12-8-29/h2-5,14,16,18H,6-13,15H2,1H3,(H,26,27)
InChIKeyISAKUQZPTGMTAT-UHFFFAOYSA-N
MW499.59 g/mol
LogP1.30
Rot. Bonds7

About 3-methyl-7-[4-(2-morpholin-4-ylethylsulfonyl)phenyl]-5-(oxolan-3-ylamino)pyrido[4,3-d]pyrimidin-4-one

3-methyl-7-[4-(2-morpholin-4-ylethylsulfonyl)phenyl]-5-(oxolan-3-ylamino)pyrido[4,3-d]pyrimidin-4-one (PubChem CID 66958883) has the molecular formula C24H29N5O5S and a molecular weight of 499.59 g/mol. Its IUPAC name is 3-methyl-7-[4-(2-morpholin-4-ylethylsulfonyl)phenyl]-5-(oxolan-3-ylamino)pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-7-[4-(2-morpholin-4-ylethylsulfonyl)phenyl]-5-(oxolan-3-ylamino)pyrido[4,3-d]pyrimidin-4-one
PubChem CID66958883
Molecular FormulaC24H29N5O5S
Molecular Weight499.59 g/mol
Exact Mass499.19
IUPAC Name3-methyl-7-[4-(2-morpholin-4-ylethylsulfonyl)phenyl]-5-(oxolan-3-ylamino)pyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(S(=O)(=O)CCN4CCOCC4)cc3)nc(NC3CCOC3)c2c1=O
InChIInChI=1S/C24H29N5O5S/c1-28-16-25-21-14-20(27-23(22(21)24(28)30)26-18-6-10-34-15-18)17-2-4-19(5-3-17)35(31,32)13-9-29-7-11-33-12-8-29/h2-5,14,16,18H,6-13,15H2,1H3,(H,26,27)
InChIKeyISAKUQZPTGMTAT-UHFFFAOYSA-N
XLogP1.30
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

5-(2-methoxyethylamino)-3-methyl-7-[4-[(2R)-2-methylmorpholin-4-yl]phenyl]pyrido[4,3-d]pyrimidin-4-one
CID 50923114
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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[4-(2-morpholin-4-ylethylsulfonyl)phenyl]-5-(oxolan-3-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-7-[4-(2-morpholin-4-ylethylsulfonyl)phenyl]-5-(oxolan-3-ylamino)pyrido[4,3-d]pyrimidin-4-one (CID 66958883) is 3-methyl-7-[4-(2-morpholin-4-ylethylsulfonyl)phenyl]-5-(oxolan-3-ylamino)pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-7-[4-(2-morpholin-4-ylethylsulfonyl)phenyl]-5-(oxolan-3-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-7-[4-(2-morpholin-4-ylethylsulfonyl)phenyl]-5-(oxolan-3-ylamino)pyrido[4,3-d]pyrimidin-4-one is Cn1cnc2cc(-c3ccc(S(=O)(=O)CCN4CCOCC4)cc3)nc(NC3CCOC3)c2c1=O.
What is the InChIKey of 3-methyl-7-[4-(2-morpholin-4-ylethylsulfonyl)phenyl]-5-(oxolan-3-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is ISAKUQZPTGMTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O5S/c1-28-16-25-21-14-20(27-23(22(21)24(28)30)26-18-6-10-34-15-18)17-2-4-19(5-3-17)35(31,32)13-9-29-7-11-33-12-8-29/h2-5,14,16,18H,6-13,15H2,1H3,(H,26,27).
What are the key properties of 3-methyl-7-[4-(2-morpholin-4-ylethylsulfonyl)phenyl]-5-(oxolan-3-ylamino)pyrido[4,3-d]pyrimidin-4-one?
3-methyl-7-[4-(2-morpholin-4-ylethylsulfonyl)phenyl]-5-(oxolan-3-ylamino)pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 499.59 g/mol, XLogP of 1.30, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[4-(2-morpholin-4-ylethylsulfonyl)phenyl]-5-(oxolan-3-ylamino)pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66958883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).