5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4,7-dihydropyrazolo[3,4-d]pyrimidin-6-one

C28H27Cl2N5O3 — CID 136621322

IUPAC5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4,7-dihydropyrazolo[3,4-d]pyrimidin-6-one
SMILESCOc1ccccc1-n1nc2c(c1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)c(=O)n(C)c1)C(=O)N2
InChIInChI=1S/C28H27Cl2N5O3/c1-15(2)24-23-25(19-11-10-17(29)12-16(19)3)34(18-13-20(30)27(36)33(4)14-18)28(37)31-26(23)32-35(24)21-8-6-7-9-22(21)38-5/h6-15,25H,1-5H3,(H,31,32,37)
InChIKeyJHDDABXMTISEFJ-UHFFFAOYSA-N
MW552.46 g/mol
LogP6.46
Rot. Bonds5

About 5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4,7-dihydropyrazolo[3,4-d]pyrimidin-6-one

5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4,7-dihydropyrazolo[3,4-d]pyrimidin-6-one (PubChem CID 136621322) has the molecular formula C28H27Cl2N5O3 and a molecular weight of 552.46 g/mol. Its IUPAC name is 5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4,7-dihydropyrazolo[3,4-d]pyrimidin-6-one.

Molecular Properties

Compound Name5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4,7-dihydropyrazolo[3,4-d]pyrimidin-6-one
PubChem CID136621322
Molecular FormulaC28H27Cl2N5O3
Molecular Weight552.46 g/mol
Exact Mass551.15
IUPAC Name5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4,7-dihydropyrazolo[3,4-d]pyrimidin-6-one
SMILESCOc1ccccc1-n1nc2c(c1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)c(=O)n(C)c1)C(=O)N2
InChIInChI=1S/C28H27Cl2N5O3/c1-15(2)24-23-25(19-11-10-17(29)12-16(19)3)34(18-13-20(30)27(36)33(4)14-18)28(37)31-26(23)32-35(24)21-8-6-7-9-22(21)38-5/h6-15,25H,1-5H3,(H,31,32,37)
InChIKeyJHDDABXMTISEFJ-UHFFFAOYSA-N
XLogP6.46
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.46
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chlorophenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4,7-dihydropyrazolo[3,4-d]pyrimidin-6-one
CID 136621315
3-[5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4,7-dihydropyrazolo[3,4-d]pyrimidin-2-yl]-4-methoxybenzonitrile
CID 136621305
2-[5-(aminomethyl)-2-methoxyphenyl]-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 71585278
6,10-dichloro-17-(2-methoxyphenyl)-4-methyl-16-propan-2-yl-1,4,17,18-tetrazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-2,6,8(13),9,11,15,18-heptaene-5,20-dione
CID 123592349
(6S)-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-6-(4-chloro-2-methylphenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
CID 90016040
5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-6-(4-chloro-2-methylphenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
CID 90058440
6-chloro-5'-(5-chloro-2-hydroxyphenyl)-2'-(2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrazole]-2,6'-dione
CID 129120359
(4S)-2-benzyl-5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-4,7-dihydropyrazolo[4,3-c]pyridin-6-one
CID 158022380
5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-3-propan-2-yl-2-(2-pyridin-2-ylethyl)-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 71585581
(4R)-4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methoxy-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 91826329
6-chloro-5'-(5-chloro-2-methylphenyl)-2'-(2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione
CID 129120408
5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chlorophenyl)-1,3-dimethyl-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 86292000

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4,7-dihydropyrazolo[3,4-d]pyrimidin-6-one?
The IUPAC name of 5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4,7-dihydropyrazolo[3,4-d]pyrimidin-6-one (CID 136621322) is 5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4,7-dihydropyrazolo[3,4-d]pyrimidin-6-one.
What is the SMILES notation for 5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4,7-dihydropyrazolo[3,4-d]pyrimidin-6-one?
The canonical SMILES for 5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4,7-dihydropyrazolo[3,4-d]pyrimidin-6-one is COc1ccccc1-n1nc2c(c1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)c(=O)n(C)c1)C(=O)N2.
What is the InChIKey of 5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4,7-dihydropyrazolo[3,4-d]pyrimidin-6-one?
The InChIKey is JHDDABXMTISEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N5O3/c1-15(2)24-23-25(19-11-10-17(29)12-16(19)3)34(18-13-20(30)27(36)33(4)14-18)28(37)31-26(23)32-35(24)21-8-6-7-9-22(21)38-5/h6-15,25H,1-5H3,(H,31,32,37).
What are the key properties of 5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4,7-dihydropyrazolo[3,4-d]pyrimidin-6-one?
5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4,7-dihydropyrazolo[3,4-d]pyrimidin-6-one has a molecular weight of 552.46 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4,7-dihydropyrazolo[3,4-d]pyrimidin-6-one is sourced from PubChem (CID 136621322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).