1-methyl-6-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C14H19F3N6O — CID 136551857

IUPAC1-methyl-6-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1ncc2c(=O)[nH]c(NCC3CCCN(CC(F)(F)F)C3)nc21
InChIInChI=1S/C14H19F3N6O/c1-22-11-10(6-19-22)12(24)21-13(20-11)18-5-9-3-2-4-23(7-9)8-14(15,16)17/h6,9H,2-5,7-8H2,1H3,(H2,18,20,21,24)
InChIKeyQYNHDMYCJUHKBD-UHFFFAOYSA-N
MW344.34 g/mol
LogP1.34
Rot. Bonds4

About 1-methyl-6-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-methyl-6-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 136551857) has the molecular formula C14H19F3N6O and a molecular weight of 344.34 g/mol. Its IUPAC name is 1-methyl-6-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-methyl-6-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID136551857
Molecular FormulaC14H19F3N6O
Molecular Weight344.34 g/mol
Exact Mass344.16
IUPAC Name1-methyl-6-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1ncc2c(=O)[nH]c(NCC3CCCN(CC(F)(F)F)C3)nc21
InChIInChI=1S/C14H19F3N6O/c1-22-11-10(6-19-22)12(24)21-13(20-11)18-5-9-3-2-4-23(7-9)8-14(15,16)17/h6,9H,2-5,7-8H2,1H3,(H2,18,20,21,24)
InChIKeyQYNHDMYCJUHKBD-UHFFFAOYSA-N
XLogP1.34
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-methyl-6-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 136551857) is 1-methyl-6-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-methyl-6-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-methyl-6-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cn1ncc2c(=O)[nH]c(NCC3CCCN(CC(F)(F)F)C3)nc21.
What is the InChIKey of 1-methyl-6-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is QYNHDMYCJUHKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N6O/c1-22-11-10(6-19-22)12(24)21-13(20-11)18-5-9-3-2-4-23(7-9)8-14(15,16)17/h6,9H,2-5,7-8H2,1H3,(H2,18,20,21,24).
What are the key properties of 1-methyl-6-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-methyl-6-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 344.34 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 136551857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).