1-[6-[1-(hydroxymethyl)cyclopropyl]-2-pyridinyl]-6-methylsulfanyl-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one

C17H16F3N5O2S — CID 155193472

IUPAC1-[6-[1-(hydroxymethyl)cyclopropyl]-2-pyridinyl]-6-methylsulfanyl-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one
SMILESCSc1ncc2c(=O)n(CC(F)(F)F)n(-c3cccc(C4(CO)CC4)n3)c2n1
InChIInChI=1S/C17H16F3N5O2S/c1-28-15-21-7-10-13(23-15)25(24(14(10)27)8-17(18,19)20)12-4-2-3-11(22-12)16(9-26)5-6-16/h2-4,7,26H,5-6,8-9H2,1H3
InChIKeySXGHAHJUMUDXJW-UHFFFAOYSA-N
MW411.41 g/mol
LogP2.29
Rot. Bonds5

About 1-[6-[1-(hydroxymethyl)cyclopropyl]-2-pyridinyl]-6-methylsulfanyl-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one

1-[6-[1-(hydroxymethyl)cyclopropyl]-2-pyridinyl]-6-methylsulfanyl-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 155193472) has the molecular formula C17H16F3N5O2S and a molecular weight of 411.41 g/mol. Its IUPAC name is 1-[6-[1-(hydroxymethyl)cyclopropyl]-2-pyridinyl]-6-methylsulfanyl-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-[6-[1-(hydroxymethyl)cyclopropyl]-2-pyridinyl]-6-methylsulfanyl-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one
PubChem CID155193472
Molecular FormulaC17H16F3N5O2S
Molecular Weight411.41 g/mol
Exact Mass411.10
IUPAC Name1-[6-[1-(hydroxymethyl)cyclopropyl]-2-pyridinyl]-6-methylsulfanyl-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one
SMILESCSc1ncc2c(=O)n(CC(F)(F)F)n(-c3cccc(C4(CO)CC4)n3)c2n1
InChIInChI=1S/C17H16F3N5O2S/c1-28-15-21-7-10-13(23-15)25(24(14(10)27)8-17(18,19)20)12-4-2-3-11(22-12)16(9-26)5-6-16/h2-4,7,26H,5-6,8-9H2,1H3
InChIKeySXGHAHJUMUDXJW-UHFFFAOYSA-N
XLogP2.29
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-(hydroxymethyl)cyclopropyl]-2-pyridinyl]-6-methylsulfanyl-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-[6-[1-(hydroxymethyl)cyclopropyl]-2-pyridinyl]-6-methylsulfanyl-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one (CID 155193472) is 1-[6-[1-(hydroxymethyl)cyclopropyl]-2-pyridinyl]-6-methylsulfanyl-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-[6-[1-(hydroxymethyl)cyclopropyl]-2-pyridinyl]-6-methylsulfanyl-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-[6-[1-(hydroxymethyl)cyclopropyl]-2-pyridinyl]-6-methylsulfanyl-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one is CSc1ncc2c(=O)n(CC(F)(F)F)n(-c3cccc(C4(CO)CC4)n3)c2n1.
What is the InChIKey of 1-[6-[1-(hydroxymethyl)cyclopropyl]-2-pyridinyl]-6-methylsulfanyl-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is SXGHAHJUMUDXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O2S/c1-28-15-21-7-10-13(23-15)25(24(14(10)27)8-17(18,19)20)12-4-2-3-11(22-12)16(9-26)5-6-16/h2-4,7,26H,5-6,8-9H2,1H3.
What are the key properties of 1-[6-[1-(hydroxymethyl)cyclopropyl]-2-pyridinyl]-6-methylsulfanyl-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one?
1-[6-[1-(hydroxymethyl)cyclopropyl]-2-pyridinyl]-6-methylsulfanyl-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 411.41 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[1-(hydroxymethyl)cyclopropyl]-2-pyridinyl]-6-methylsulfanyl-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 155193472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).