6-(4-amino-4-methylpiperidin-1-yl)-3-[2-(trifluoromethyl)-3-pyridinyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

C17H18F3N7O — CID 137215921

IUPAC6-(4-amino-4-methylpiperidin-1-yl)-3-[2-(trifluoromethyl)-3-pyridinyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESCC1(N)CCN(c2nc3n[nH]c(-c4cccnc4C(F)(F)F)c3c(=O)[nH]2)CC1
InChIInChI=1S/C17H18F3N7O/c1-16(21)4-7-27(8-5-16)15-23-13-10(14(28)24-15)11(25-26-13)9-3-2-6-22-12(9)17(18,19)20/h2-3,6H,4-5,7-8,21H2,1H3,(H2,23,24,25,26,28)
InChIKeyRNRHLJAXSOUSCJ-UHFFFAOYSA-N
MW393.37 g/mol
LogP2.04
Rot. Bonds2

About 6-(4-amino-4-methylpiperidin-1-yl)-3-[2-(trifluoromethyl)-3-pyridinyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

6-(4-amino-4-methylpiperidin-1-yl)-3-[2-(trifluoromethyl)-3-pyridinyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 137215921) has the molecular formula C17H18F3N7O and a molecular weight of 393.37 g/mol. Its IUPAC name is 6-(4-amino-4-methylpiperidin-1-yl)-3-[2-(trifluoromethyl)-3-pyridinyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-amino-4-methylpiperidin-1-yl)-3-[2-(trifluoromethyl)-3-pyridinyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
PubChem CID137215921
Molecular FormulaC17H18F3N7O
Molecular Weight393.37 g/mol
Exact Mass393.15
IUPAC Name6-(4-amino-4-methylpiperidin-1-yl)-3-[2-(trifluoromethyl)-3-pyridinyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESCC1(N)CCN(c2nc3n[nH]c(-c4cccnc4C(F)(F)F)c3c(=O)[nH]2)CC1
InChIInChI=1S/C17H18F3N7O/c1-16(21)4-7-27(8-5-16)15-23-13-10(14(28)24-15)11(25-26-13)9-3-2-6-22-12(9)17(18,19)20/h2-3,6H,4-5,7-8,21H2,1H3,(H2,23,24,25,26,28)
InChIKeyRNRHLJAXSOUSCJ-UHFFFAOYSA-N
XLogP2.04
TPSA116.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-4-methylpiperidin-1-yl)-3-[2-(trifluoromethyl)-3-pyridinyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-(4-amino-4-methylpiperidin-1-yl)-3-[2-(trifluoromethyl)-3-pyridinyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 137215921) is 6-(4-amino-4-methylpiperidin-1-yl)-3-[2-(trifluoromethyl)-3-pyridinyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-amino-4-methylpiperidin-1-yl)-3-[2-(trifluoromethyl)-3-pyridinyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-amino-4-methylpiperidin-1-yl)-3-[2-(trifluoromethyl)-3-pyridinyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is CC1(N)CCN(c2nc3n[nH]c(-c4cccnc4C(F)(F)F)c3c(=O)[nH]2)CC1.
What is the InChIKey of 6-(4-amino-4-methylpiperidin-1-yl)-3-[2-(trifluoromethyl)-3-pyridinyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is RNRHLJAXSOUSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N7O/c1-16(21)4-7-27(8-5-16)15-23-13-10(14(28)24-15)11(25-26-13)9-3-2-6-22-12(9)17(18,19)20/h2-3,6H,4-5,7-8,21H2,1H3,(H2,23,24,25,26,28).
What are the key properties of 6-(4-amino-4-methylpiperidin-1-yl)-3-[2-(trifluoromethyl)-3-pyridinyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
6-(4-amino-4-methylpiperidin-1-yl)-3-[2-(trifluoromethyl)-3-pyridinyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 393.37 g/mol, XLogP of 2.04, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-amino-4-methylpiperidin-1-yl)-3-[2-(trifluoromethyl)-3-pyridinyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137215921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).