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

C28H29N5O3 — CID 92717611

IUPAC(4R)-7-benzyl-4-(2,5-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one
SMILESCOc1ccc(OC)c([C@@H]2CC(=O)N(Cc3ccccc3)c3c2c(C)nn3-c2nc(C)cc(C)n2)c1
InChIInChI=1S/C28H29N5O3/c1-17-13-18(2)30-28(29-17)33-27-26(19(3)31-33)23(22-14-21(35-4)11-12-24(22)36-5)15-25(34)32(27)16-20-9-7-6-8-10-20/h6-14,23H,15-16H2,1-5H3/t23-/m0/s1
InChIKeyYTQCZLBIPSPMFH-QHCPKHFHSA-N
MW483.57 g/mol
LogP4.67
Rot. Bonds6

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

(4R)-7-benzyl-4-(2,5-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one (PubChem CID 92717611) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is (4R)-7-benzyl-4-(2,5-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4R)-7-benzyl-4-(2,5-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one
PubChem CID92717611
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Name(4R)-7-benzyl-4-(2,5-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one
SMILESCOc1ccc(OC)c([C@@H]2CC(=O)N(Cc3ccccc3)c3c2c(C)nn3-c2nc(C)cc(C)n2)c1
InChIInChI=1S/C28H29N5O3/c1-17-13-18(2)30-28(29-17)33-27-26(19(3)31-33)23(22-14-21(35-4)11-12-24(22)36-5)15-25(34)32(27)16-20-9-7-6-8-10-20/h6-14,23H,15-16H2,1-5H3/t23-/m0/s1
InChIKeyYTQCZLBIPSPMFH-QHCPKHFHSA-N
XLogP4.67
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(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
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)-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
(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
1-(4,6-dimethylpyrimidin-2-yl)-4-(2-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135584716
4-(2,5-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135893213
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
(4S)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-[4-(2-phenylethoxy)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136871469
(4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-[4-(2-phenylethoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871178
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
1-(4,6-dimethylpyrimidin-2-yl)-4-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135893108

Frequently Asked Questions

What is the IUPAC name of (4R)-7-benzyl-4-(2,5-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (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) is (4R)-7-benzyl-4-(2,5-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4R)-7-benzyl-4-(2,5-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4R)-7-benzyl-4-(2,5-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one is COc1ccc(OC)c([C@@H]2CC(=O)N(Cc3ccccc3)c3c2c(C)nn3-c2nc(C)cc(C)n2)c1.
What is the InChIKey of (4R)-7-benzyl-4-(2,5-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one?
The InChIKey is YTQCZLBIPSPMFH-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-17-13-18(2)30-28(29-17)33-27-26(19(3)31-33)23(22-14-21(35-4)11-12-24(22)36-5)15-25(34)32(27)16-20-9-7-6-8-10-20/h6-14,23H,15-16H2,1-5H3/t23-/m0/s1.
What are the key properties of (4R)-7-benzyl-4-(2,5-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one?
(4R)-7-benzyl-4-(2,5-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one has a molecular weight of 483.57 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-7-benzyl-4-(2,5-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 92717611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).