9-[(1-cyclopropylsulfonyl-4-fluoropiperidin-4-yl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one

C23H28FN5O3S — CID 129139998

IUPAC9-[(1-cyclopropylsulfonyl-4-fluoropiperidin-4-yl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2[nH]c(=O)n(CC3(F)CCN(S(=O)(=O)C4CC4)CC3)c2n1
InChIInChI=1S/C23H28FN5O3S/c1-15(2)17-5-3-4-6-18(17)20-25-13-19-21(27-20)29(22(30)26-19)14-23(24)9-11-28(12-10-23)33(31,32)16-7-8-16/h3-6,13,15-16H,7-12,14H2,1-2H3,(H,26,30)
InChIKeyPSSNXNASBJNKDR-UHFFFAOYSA-N
MW473.57 g/mol
LogP3.21
Rot. Bonds6

About 9-[(1-cyclopropylsulfonyl-4-fluoropiperidin-4-yl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one

9-[(1-cyclopropylsulfonyl-4-fluoropiperidin-4-yl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (PubChem CID 129139998) has the molecular formula C23H28FN5O3S and a molecular weight of 473.57 g/mol. Its IUPAC name is 9-[(1-cyclopropylsulfonyl-4-fluoropiperidin-4-yl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.

Molecular Properties

Compound Name9-[(1-cyclopropylsulfonyl-4-fluoropiperidin-4-yl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
PubChem CID129139998
Molecular FormulaC23H28FN5O3S
Molecular Weight473.57 g/mol
Exact Mass473.19
IUPAC Name9-[(1-cyclopropylsulfonyl-4-fluoropiperidin-4-yl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2[nH]c(=O)n(CC3(F)CCN(S(=O)(=O)C4CC4)CC3)c2n1
InChIInChI=1S/C23H28FN5O3S/c1-15(2)17-5-3-4-6-18(17)20-25-13-19-21(27-20)29(22(30)26-19)14-23(24)9-11-28(12-10-23)33(31,32)16-7-8-16/h3-6,13,15-16H,7-12,14H2,1-2H3,(H,26,30)
InChIKeyPSSNXNASBJNKDR-UHFFFAOYSA-N
XLogP3.21
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 137348299
CID 137348299
CID 18004895
CID 18004895
CID 18004939
CID 18004939
CID 155538441
CID 155538441
CID 129139678
CID 129139678
CID 129139900
CID 129139900
CID 129140027
CID 129140027
CID 44573575
CID 44573575
CID 86766767
CID 86766767
CID 129139603
CID 129139603
CID 129139669
CID 129139669
CID 129140099
CID 129140099

Frequently Asked Questions

What is the IUPAC name of 9-[(1-cyclopropylsulfonyl-4-fluoropiperidin-4-yl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The IUPAC name of 9-[(1-cyclopropylsulfonyl-4-fluoropiperidin-4-yl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (CID 129139998) is 9-[(1-cyclopropylsulfonyl-4-fluoropiperidin-4-yl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.
What is the SMILES notation for 9-[(1-cyclopropylsulfonyl-4-fluoropiperidin-4-yl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The canonical SMILES for 9-[(1-cyclopropylsulfonyl-4-fluoropiperidin-4-yl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is CC(C)c1ccccc1-c1ncc2[nH]c(=O)n(CC3(F)CCN(S(=O)(=O)C4CC4)CC3)c2n1.
What is the InChIKey of 9-[(1-cyclopropylsulfonyl-4-fluoropiperidin-4-yl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The InChIKey is PSSNXNASBJNKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O3S/c1-15(2)17-5-3-4-6-18(17)20-25-13-19-21(27-20)29(22(30)26-19)14-23(24)9-11-28(12-10-23)33(31,32)16-7-8-16/h3-6,13,15-16H,7-12,14H2,1-2H3,(H,26,30).
What are the key properties of 9-[(1-cyclopropylsulfonyl-4-fluoropiperidin-4-yl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
9-[(1-cyclopropylsulfonyl-4-fluoropiperidin-4-yl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one has a molecular weight of 473.57 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1-cyclopropylsulfonyl-4-fluoropiperidin-4-yl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is sourced from PubChem (CID 129139998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).