6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methylamino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one

C12H15F3N6O — CID 138053606

IUPAC6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methylamino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(NCC2CCCN2CC(F)(F)F)nc2[nH]ncc12
InChIInChI=1S/C12H15F3N6O/c13-12(14,15)6-21-3-1-2-7(21)4-16-11-18-9-8(5-17-20-9)10(22)19-11/h5,7H,1-4,6H2,(H3,16,17,18,19,20,22)
InChIKeyXVEXSFRHZGHUGW-UHFFFAOYSA-N
MW316.29 g/mol
LogP1.08
Rot. Bonds4

About 6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methylamino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one

6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methylamino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 138053606) has the molecular formula C12H15F3N6O and a molecular weight of 316.29 g/mol. Its IUPAC name is 6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methylamino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methylamino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
PubChem CID138053606
Molecular FormulaC12H15F3N6O
Molecular Weight316.29 g/mol
Exact Mass316.13
IUPAC Name6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methylamino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(NCC2CCCN2CC(F)(F)F)nc2[nH]ncc12
InChIInChI=1S/C12H15F3N6O/c13-12(14,15)6-21-3-1-2-7(21)4-16-11-18-9-8(5-17-20-9)10(22)19-11/h5,7H,1-4,6H2,(H3,16,17,18,19,20,22)
InChIKeyXVEXSFRHZGHUGW-UHFFFAOYSA-N
XLogP1.08
TPSA89.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methylamino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methylamino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one (CID 138053606) is 6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methylamino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methylamino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methylamino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(NCC2CCCN2CC(F)(F)F)nc2[nH]ncc12.
What is the InChIKey of 6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methylamino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is XVEXSFRHZGHUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N6O/c13-12(14,15)6-21-3-1-2-7(21)4-16-11-18-9-8(5-17-20-9)10(22)19-11/h5,7H,1-4,6H2,(H3,16,17,18,19,20,22).
What are the key properties of 6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methylamino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one?
6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methylamino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 316.29 g/mol, XLogP of 1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methylamino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 138053606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).