6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one

C12H15F3N6O — CID 137272131

IUPAC6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(NCC2CCN(CC(F)(F)F)C2)nc2[nH]ncc12
InChIInChI=1S/C12H15F3N6O/c13-12(14,15)6-21-2-1-7(5-21)3-16-11-18-9-8(4-17-20-9)10(22)19-11/h4,7H,1-3,5-6H2,(H3,16,17,18,19,20,22)
InChIKeyLAJMKIZCCUVIKG-UHFFFAOYSA-N
MW316.29 g/mol
LogP0.94
Rot. Bonds4

About 6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one

6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137272131) 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-3-yl]methylamino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137272131
Molecular FormulaC12H15F3N6O
Molecular Weight316.29 g/mol
Exact Mass316.13
IUPAC Name6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(NCC2CCN(CC(F)(F)F)C2)nc2[nH]ncc12
InChIInChI=1S/C12H15F3N6O/c13-12(14,15)6-21-2-1-7(5-21)3-16-11-18-9-8(4-17-20-9)10(22)19-11/h4,7H,1-3,5-6H2,(H3,16,17,18,19,20,22)
InChIKeyLAJMKIZCCUVIKG-UHFFFAOYSA-N
XLogP0.94
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 ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 136349445
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CID 136748565
CID 136748565
CID 137239284
CID 137239284
CID 137239290
CID 137239290
CID 137248320
CID 137248320
CID 137261561
CID 137261561
CID 137271975
CID 137271975
CID 137272051
CID 137272051
CID 137272091
CID 137272091

Frequently Asked Questions

What is the IUPAC name of 6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one (CID 137272131) is 6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(NCC2CCN(CC(F)(F)F)C2)nc2[nH]ncc12.
What is the InChIKey of 6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is LAJMKIZCCUVIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N6O/c13-12(14,15)6-21-2-1-7(5-21)3-16-11-18-9-8(4-17-20-9)10(22)19-11/h4,7H,1-3,5-6H2,(H3,16,17,18,19,20,22).
What are the key properties of 6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one?
6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 316.29 g/mol, XLogP of 0.94, 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-3-yl]methylamino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137272131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).