9-(1-cyclopropylsulfonylpiperidin-4-yl)-7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]purin-8-one

C24H29N9O3S — CID 177381401

IUPAC9-(1-cyclopropylsulfonylpiperidin-4-yl)-7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]purin-8-one
SMILESCc1cc(-c2cnn(C)c2)ncc1Nc1ncc2c(n1)n(C1CCN(S(=O)(=O)C3CC3)CC1)c(=O)n2C
InChIInChI=1S/C24H29N9O3S/c1-15-10-19(16-11-27-30(2)14-16)25-12-20(15)28-23-26-13-21-22(29-23)33(24(34)31(21)3)17-6-8-32(9-7-17)37(35,36)18-4-5-18/h10-14,17-18H,4-9H2,1-3H3,(H,26,28,29)
InChIKeyBGCCKXUDTKXYOE-UHFFFAOYSA-N
MW523.62 g/mol
LogP2.11
Rot. Bonds6

About 9-(1-cyclopropylsulfonylpiperidin-4-yl)-7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]purin-8-one

9-(1-cyclopropylsulfonylpiperidin-4-yl)-7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]purin-8-one (PubChem CID 177381401) has the molecular formula C24H29N9O3S and a molecular weight of 523.62 g/mol. Its IUPAC name is 9-(1-cyclopropylsulfonylpiperidin-4-yl)-7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]purin-8-one.

Molecular Properties

Compound Name9-(1-cyclopropylsulfonylpiperidin-4-yl)-7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]purin-8-one
PubChem CID177381401
Molecular FormulaC24H29N9O3S
Molecular Weight523.62 g/mol
Exact Mass523.21
IUPAC Name9-(1-cyclopropylsulfonylpiperidin-4-yl)-7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]purin-8-one
SMILESCc1cc(-c2cnn(C)c2)ncc1Nc1ncc2c(n1)n(C1CCN(S(=O)(=O)C3CC3)CC1)c(=O)n2C
InChIInChI=1S/C24H29N9O3S/c1-15-10-19(16-11-27-30(2)14-16)25-12-20(15)28-23-26-13-21-22(29-23)33(24(34)31(21)3)17-6-8-32(9-7-17)37(35,36)18-4-5-18/h10-14,17-18H,4-9H2,1-3H3,(H,26,28,29)
InChIKeyBGCCKXUDTKXYOE-UHFFFAOYSA-N
XLogP2.11
TPSA132.83 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.62
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

1-(2-Chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
CID 127050486
US10407446, Example 13
CID 135151301
9-(4,4-Difluorocyclohexyl)-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one
CID 155521367
(R)-6-Methyl-3-(1-(methylsulfonyl)piperidin-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
CID 118720614
7-Methyl-9-(1-methylpiperidin-4-yl)-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one
CID 156576459
N-[(3S)-1-propylsulfonylpiperidin-3-yl]-3-(1H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine
CID 58177348
N-(6-(1-(1-(cyclopropylsulfonyl)piperidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)-2-fluoroisonicotinamide
CID 118538644
US10189836, Example 159
CID 129269445
US10189836, Example 158
CID 129269446
US10189836, Example 160
CID 129270111
US10214537, Example 431
CID 130363641
US10214537, Example 433
CID 130363779

Frequently Asked Questions

What is the IUPAC name of 9-(1-cyclopropylsulfonylpiperidin-4-yl)-7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]purin-8-one?
The IUPAC name of 9-(1-cyclopropylsulfonylpiperidin-4-yl)-7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]purin-8-one (CID 177381401) is 9-(1-cyclopropylsulfonylpiperidin-4-yl)-7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]purin-8-one.
What is the SMILES notation for 9-(1-cyclopropylsulfonylpiperidin-4-yl)-7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]purin-8-one?
The canonical SMILES for 9-(1-cyclopropylsulfonylpiperidin-4-yl)-7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]purin-8-one is Cc1cc(-c2cnn(C)c2)ncc1Nc1ncc2c(n1)n(C1CCN(S(=O)(=O)C3CC3)CC1)c(=O)n2C.
What is the InChIKey of 9-(1-cyclopropylsulfonylpiperidin-4-yl)-7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]purin-8-one?
The InChIKey is BGCCKXUDTKXYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N9O3S/c1-15-10-19(16-11-27-30(2)14-16)25-12-20(15)28-23-26-13-21-22(29-23)33(24(34)31(21)3)17-6-8-32(9-7-17)37(35,36)18-4-5-18/h10-14,17-18H,4-9H2,1-3H3,(H,26,28,29).
What are the key properties of 9-(1-cyclopropylsulfonylpiperidin-4-yl)-7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]purin-8-one?
9-(1-cyclopropylsulfonylpiperidin-4-yl)-7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]purin-8-one has a molecular weight of 523.62 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-cyclopropylsulfonylpiperidin-4-yl)-7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]purin-8-one is sourced from PubChem (CID 177381401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).