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

C16H23F3N6O — CID 137248320

IUPAC1-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(NCC3CCN(CC(F)(F)F)C3)nc21
InChIInChI=1S/C16H23F3N6O/c1-15(2,3)25-12-11(7-21-25)13(26)23-14(22-12)20-6-10-4-5-24(8-10)9-16(17,18)19/h7,10H,4-6,8-9H2,1-3H3,(H2,20,22,23,26)
InChIKeyLVNUTBVMKNAPMM-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.17
Rot. Bonds4

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

1-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137248320) has the molecular formula C16H23F3N6O and a molecular weight of 372.40 g/mol. Its IUPAC name is 1-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137248320
Molecular FormulaC16H23F3N6O
Molecular Weight372.40 g/mol
Exact Mass372.19
IUPAC Name1-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(NCC3CCN(CC(F)(F)F)C3)nc21
InChIInChI=1S/C16H23F3N6O/c1-15(2,3)25-12-11(7-21-25)13(26)23-14(22-12)20-6-10-4-5-24(8-10)9-16(17,18)19/h7,10H,4-6,8-9H2,1-3H3,(H2,20,22,23,26)
InChIKeyLVNUTBVMKNAPMM-UHFFFAOYSA-N
XLogP2.17
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137248320) is 1-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(C)(C)n1ncc2c(=O)[nH]c(NCC3CCN(CC(F)(F)F)C3)nc21.
What is the InChIKey of 1-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is LVNUTBVMKNAPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N6O/c1-15(2,3)25-12-11(7-21-25)13(26)23-14(22-12)20-6-10-4-5-24(8-10)9-16(17,18)19/h7,10H,4-6,8-9H2,1-3H3,(H2,20,22,23,26).
What are the key properties of 1-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 372.40 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137248320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).