(4S)-4-(2,5-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-7-[(4-methylphenyl)methyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one

C29H31N5O3 — CID 92717618

IUPAC(4S)-4-(2,5-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-7-[(4-methylphenyl)methyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one
SMILESCOc1ccc(OC)c([C@H]2CC(=O)N(Cc3ccc(C)cc3)c3c2c(C)nn3-c2nc(C)cc(C)n2)c1
InChIInChI=1S/C29H31N5O3/c1-17-7-9-21(10-8-17)16-33-26(35)15-24(23-14-22(36-5)11-12-25(23)37-6)27-20(4)32-34(28(27)33)29-30-18(2)13-19(3)31-29/h7-14,24H,15-16H2,1-6H3/t24-/m1/s1
InChIKeyWSHLLLSMZKMTJW-XMMPIXPASA-N
MW497.60 g/mol
LogP4.98
Rot. Bonds6

About (4S)-4-(2,5-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-7-[(4-methylphenyl)methyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one

(4S)-4-(2,5-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-7-[(4-methylphenyl)methyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one (PubChem CID 92717618) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is (4S)-4-(2,5-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-7-[(4-methylphenyl)methyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-4-(2,5-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-7-[(4-methylphenyl)methyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one
PubChem CID92717618
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC Name(4S)-4-(2,5-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-7-[(4-methylphenyl)methyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one
SMILESCOc1ccc(OC)c([C@H]2CC(=O)N(Cc3ccc(C)cc3)c3c2c(C)nn3-c2nc(C)cc(C)n2)c1
InChIInChI=1S/C29H31N5O3/c1-17-7-9-21(10-8-17)16-33-26(35)15-24(23-14-22(36-5)11-12-25(23)37-6)27-20(4)32-34(28(27)33)29-30-18(2)13-19(3)31-29/h7-14,24H,15-16H2,1-6H3/t24-/m1/s1
InChIKeyWSHLLLSMZKMTJW-XMMPIXPASA-N
XLogP4.98
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4S)-4-(2,5-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-7-[(4-methylphenyl)methyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one with MolForge

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Related Compounds

(4R)-7-benzyl-4-(2,5-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one
CID 92717611
1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-7-[(4-methylphenyl)methyl]-4-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one
CID 23610392
(4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-(2-ethoxyphenyl)-7-[(4-fluorophenyl)methyl]-3-methyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one
CID 92717629
(4R)-4-(3-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-7-[(4-fluorophenyl)methyl]-3-methyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one
CID 92702186
prop-2-enyl 4-(2,5-dimethoxyphenyl)-6-methyl-1-[(4-methylphenyl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854710
(4S)-1-(4,6-dimethylpyrimidin-2-yl)-3,7-dimethyl-4-(4-methylphenyl)-4,5-dihydropyrazolo[5,4-b]pyridin-6-one
CID 92720883
(4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-(4-ethoxyphenyl)-3-methyl-7-[(2-methylphenyl)methyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one
CID 92717624
1-(4,6-dimethylpyrimidin-2-yl)-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135584729
1-(4,6-dimethylpyrimidin-2-yl)-4-(2-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135584716
1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135584721
5-(2,5-dimethoxyphenyl)-1-methyl-2-[(4-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 6496352
1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(2,3,4-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135546802

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2,5-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-7-[(4-methylphenyl)methyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-4-(2,5-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-7-[(4-methylphenyl)methyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one (CID 92717618) is (4S)-4-(2,5-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-7-[(4-methylphenyl)methyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-4-(2,5-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-7-[(4-methylphenyl)methyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-4-(2,5-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-7-[(4-methylphenyl)methyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one is COc1ccc(OC)c([C@H]2CC(=O)N(Cc3ccc(C)cc3)c3c2c(C)nn3-c2nc(C)cc(C)n2)c1.
What is the InChIKey of (4S)-4-(2,5-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-7-[(4-methylphenyl)methyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one?
The InChIKey is WSHLLLSMZKMTJW-XMMPIXPASA-N. The full InChI is InChI=1S/C29H31N5O3/c1-17-7-9-21(10-8-17)16-33-26(35)15-24(23-14-22(36-5)11-12-25(23)37-6)27-20(4)32-34(28(27)33)29-30-18(2)13-19(3)31-29/h7-14,24H,15-16H2,1-6H3/t24-/m1/s1.
What are the key properties of (4S)-4-(2,5-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-7-[(4-methylphenyl)methyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one?
(4S)-4-(2,5-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-7-[(4-methylphenyl)methyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one has a molecular weight of 497.60 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2,5-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-7-[(4-methylphenyl)methyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 92717618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).