7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[[(2S)-2-methyl-3-methylsulfonylpropyl]amino]pyrido[4,3-d]pyrimidin-4-one

C22H28N4O4S — CID 159984128

IUPAC7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[[(2S)-2-methyl-3-methylsulfonylpropyl]amino]pyrido[4,3-d]pyrimidin-4-one
SMILESC[C@@H](CNc1nc(-c2ccc(C(C)(C)O)cc2)cc2ncn(C)c(=O)c12)CS(C)(=O)=O
InChIInChI=1S/C22H28N4O4S/c1-14(12-31(5,29)30)11-23-20-19-18(24-13-26(4)21(19)27)10-17(25-20)15-6-8-16(9-7-15)22(2,3)28/h6-10,13-14,28H,11-12H2,1-5H3,(H,23,25)/t14-/m0/s1
InChIKeyOGCRFWWYTWKLOP-AWEZNQCLSA-N
MW444.56 g/mol
LogP2.32
Rot. Bonds7

About 7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[[(2S)-2-methyl-3-methylsulfonylpropyl]amino]pyrido[4,3-d]pyrimidin-4-one

7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[[(2S)-2-methyl-3-methylsulfonylpropyl]amino]pyrido[4,3-d]pyrimidin-4-one (PubChem CID 159984128) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is 7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[[(2S)-2-methyl-3-methylsulfonylpropyl]amino]pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[[(2S)-2-methyl-3-methylsulfonylpropyl]amino]pyrido[4,3-d]pyrimidin-4-one
PubChem CID159984128
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Name7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[[(2S)-2-methyl-3-methylsulfonylpropyl]amino]pyrido[4,3-d]pyrimidin-4-one
SMILESC[C@@H](CNc1nc(-c2ccc(C(C)(C)O)cc2)cc2ncn(C)c(=O)c12)CS(C)(=O)=O
InChIInChI=1S/C22H28N4O4S/c1-14(12-31(5,29)30)11-23-20-19-18(24-13-26(4)21(19)27)10-17(25-20)15-6-8-16(9-7-15)22(2,3)28/h6-10,13-14,28H,11-12H2,1-5H3,(H,23,25)/t14-/m0/s1
InChIKeyOGCRFWWYTWKLOP-AWEZNQCLSA-N
XLogP2.32
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[[(2S)-2-methyl-3-methylsulfonylpropyl]amino]pyrido[4,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[2-[[7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]ethyl]carbamate
CID 50924589
5-(ethylamino)-7-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-3-methylsulfonylphenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
CID 66959879
7-(4-amino-3-methylsulfonylphenyl)-5-(ethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one
CID 66958855
7-(3,4-dimethoxyphenyl)-3-methyl-5-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]pyrido[4,3-d]pyrimidin-4-one
CID 58093197
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-hydroxypropyl]amino]-3-methylsulfonylphenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one
CID 66959337
5-[[(2S)-2-aminopropyl]amino]-7-(3,4-dimethoxyphenyl)-3-methylpyrido[4,3-d]pyrimidin-4-one
CID 58092930
5-[[(2R)-2,3-dihydroxypropyl]amino]-3-methyl-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
CID 66959825
3-methyl-5-(propan-2-ylamino)-7-(4-propan-2-ylsulfonylphenyl)pyrido[4,3-d]pyrimidin-4-one
CID 66959246
7-(4-methoxy-3-methylsulfonylphenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
CID 50923838
5-(cyclopropylmethylamino)-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
CID 58093049
7-[4-(1-hydroxyethyl)phenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
CID 50924742

Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[[(2S)-2-methyl-3-methylsulfonylpropyl]amino]pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[[(2S)-2-methyl-3-methylsulfonylpropyl]amino]pyrido[4,3-d]pyrimidin-4-one (CID 159984128) is 7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[[(2S)-2-methyl-3-methylsulfonylpropyl]amino]pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[[(2S)-2-methyl-3-methylsulfonylpropyl]amino]pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[[(2S)-2-methyl-3-methylsulfonylpropyl]amino]pyrido[4,3-d]pyrimidin-4-one is C[C@@H](CNc1nc(-c2ccc(C(C)(C)O)cc2)cc2ncn(C)c(=O)c12)CS(C)(=O)=O.
What is the InChIKey of 7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[[(2S)-2-methyl-3-methylsulfonylpropyl]amino]pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is OGCRFWWYTWKLOP-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-14(12-31(5,29)30)11-23-20-19-18(24-13-26(4)21(19)27)10-17(25-20)15-6-8-16(9-7-15)22(2,3)28/h6-10,13-14,28H,11-12H2,1-5H3,(H,23,25)/t14-/m0/s1.
What are the key properties of 7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[[(2S)-2-methyl-3-methylsulfonylpropyl]amino]pyrido[4,3-d]pyrimidin-4-one?
7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[[(2S)-2-methyl-3-methylsulfonylpropyl]amino]pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 444.56 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-5-[[(2S)-2-methyl-3-methylsulfonylpropyl]amino]pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 159984128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).