(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

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 CID: 136871183
• Molecular Formula: C₂₇H₂₇N₅O₂
• Molecular Weight: 453.55 g/mol
• Exact Mass: 453.22
• 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
• SMILES: Cc1cccc(COc2ccc([C@H]3CC(=O)Nc4c3c(C)nn4-c3nc(C)cc(C)n3)cc2)c1
• InChI: 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
• InChIKey: RHAGLSQXNNEBBD-HSZRJFAPSA-N
• XLogP: 4.95
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.55
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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).

Sources

• PubChem CID 136871183 — identifiers, structure, computed properties (public domain)

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