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

C13H17F3N6O — CID 137239290

IUPAC6-[6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
SMILESCC1CN(CC(F)(F)F)CCN(c2nc3[nH]ncc3c(=O)[nH]2)C1
InChIInChI=1S/C13H17F3N6O/c1-8-5-21(7-13(14,15)16)2-3-22(6-8)12-18-10-9(4-17-20-10)11(23)19-12/h4,8H,2-3,5-7H2,1H3,(H2,17,18,19,20,23)
InChIKeyRKSLZHKSZUMZAN-UHFFFAOYSA-N
MW330.31 g/mol
LogP0.97
Rot. Bonds2

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

6-[6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137239290) has the molecular formula C13H17F3N6O and a molecular weight of 330.31 g/mol. Its IUPAC name is 6-[6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137239290
Molecular FormulaC13H17F3N6O
Molecular Weight330.31 g/mol
Exact Mass330.14
IUPAC Name6-[6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
SMILESCC1CN(CC(F)(F)F)CCN(c2nc3[nH]ncc3c(=O)[nH]2)C1
InChIInChI=1S/C13H17F3N6O/c1-8-5-21(7-13(14,15)16)2-3-22(6-8)12-18-10-9(4-17-20-10)11(23)19-12/h4,8H,2-3,5-7H2,1H3,(H2,17,18,19,20,23)
InChIKeyRKSLZHKSZUMZAN-UHFFFAOYSA-N
XLogP0.97
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one (CID 137239290) is 6-[6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one is CC1CN(CC(F)(F)F)CCN(c2nc3[nH]ncc3c(=O)[nH]2)C1.
What is the InChIKey of 6-[6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is RKSLZHKSZUMZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N6O/c1-8-5-21(7-13(14,15)16)2-3-22(6-8)12-18-10-9(4-17-20-10)11(23)19-12/h4,8H,2-3,5-7H2,1H3,(H2,17,18,19,20,23).
What are the key properties of 6-[6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one?
6-[6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 330.31 g/mol, XLogP of 0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137239290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).