(4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-[4-[(3-methylphenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C27H27N5O2 — CID 136871183

IUPAC(4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-[4-[(3-methylphenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1cccc(COc2ccc([C@H]3CC(=O)Nc4c3c(C)nn4-c3nc(C)cc(C)n3)cc2)c1
InChIInChI=1S/C27H27N5O2/c1-16-6-5-7-20(12-16)15-34-22-10-8-21(9-11-22)23-14-24(33)30-26-25(23)19(4)31-32(26)27-28-17(2)13-18(3)29-27/h5-13,23H,14-15H2,1-4H3,(H,30,33)/t23-/m1/s1
InChIKeyRHAGLSQXNNEBBD-HSZRJFAPSA-N
MW453.55 g/mol
LogP4.95
Rot. Bonds5

About (4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-[4-[(3-methylphenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

(4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-[4-[(3-methylphenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136871183) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is (4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-[4-[(3-methylphenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-[4-[(3-methylphenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136871183
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Name(4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-[4-[(3-methylphenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1cccc(COc2ccc([C@H]3CC(=O)Nc4c3c(C)nn4-c3nc(C)cc(C)n3)cc2)c1
InChIInChI=1S/C27H27N5O2/c1-16-6-5-7-20(12-16)15-34-22-10-8-21(9-11-22)23-14-24(33)30-26-25(23)19(4)31-32(26)27-28-17(2)13-18(3)29-27/h5-13,23H,14-15H2,1-4H3,(H,30,33)/t23-/m1/s1
InChIKeyRHAGLSQXNNEBBD-HSZRJFAPSA-N
XLogP4.95
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-1-(4,6-dimethylpyrimidin-2-yl)-4-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871162
(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
(4S)-4-(4-butoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871388
1-(4,6-dimethylpyrimidin-2-yl)-4-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135893108
(4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(4-prop-2-ynoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135880621
1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(4-prop-2-ynoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135546804
1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135889034
1-(4,6-dimethylpyrimidin-2-yl)-4-[4-[(3-fluorophenyl)methoxy]phenyl]-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135893226
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
(4R)-4-[4-[(3-fluorophenyl)methoxy]phenyl]-3-methyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136825331
3-methyl-4-[4-(2-methylpropoxy)phenyl]-1-pyrimidin-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135655860
(5R)-2-amino-5-[4-[(3-methylphenyl)methoxy]phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136909874

Frequently Asked Questions

What is the IUPAC name of (4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-[4-[(3-methylphenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-[4-[(3-methylphenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136871183) is (4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-[4-[(3-methylphenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-[4-[(3-methylphenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-[4-[(3-methylphenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is Cc1cccc(COc2ccc([C@H]3CC(=O)Nc4c3c(C)nn4-c3nc(C)cc(C)n3)cc2)c1.
What is the InChIKey of (4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-[4-[(3-methylphenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is RHAGLSQXNNEBBD-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-16-6-5-7-20(12-16)15-34-22-10-8-21(9-11-22)23-14-24(33)30-26-25(23)19(4)31-32(26)27-28-17(2)13-18(3)29-27/h5-13,23H,14-15H2,1-4H3,(H,30,33)/t23-/m1/s1.
What are the key properties of (4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-[4-[(3-methylphenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-[4-[(3-methylphenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 453.55 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-[4-[(3-methylphenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136871183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).