N-[1-[2-(2,5-difluorophenyl)ethyl]-3,3-difluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine

C18H18F4N6 — CID 122445197

IUPACN-[1-[2-(2,5-difluorophenyl)ethyl]-3,3-difluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESFc1ccc(F)c(CCN2CCC(Nc3ncnc4[nH]ncc34)C(F)(F)C2)c1
InChIInChI=1S/C18H18F4N6/c19-12-1-2-14(20)11(7-12)3-5-28-6-4-15(18(21,22)9-28)26-16-13-8-25-27-17(13)24-10-23-16/h1-2,7-8,10,15H,3-6,9H2,(H2,23,24,25,26,27)
InChIKeyZJEKMQQLLXIXQK-UHFFFAOYSA-N
MW394.38 g/mol
LogP3.00
Rot. Bonds5

About N-[1-[2-(2,5-difluorophenyl)ethyl]-3,3-difluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine

N-[1-[2-(2,5-difluorophenyl)ethyl]-3,3-difluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (PubChem CID 122445197) has the molecular formula C18H18F4N6 and a molecular weight of 394.38 g/mol. Its IUPAC name is N-[1-[2-(2,5-difluorophenyl)ethyl]-3,3-difluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-[2-(2,5-difluorophenyl)ethyl]-3,3-difluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
PubChem CID122445197
Molecular FormulaC18H18F4N6
Molecular Weight394.38 g/mol
Exact Mass394.15
IUPAC NameN-[1-[2-(2,5-difluorophenyl)ethyl]-3,3-difluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESFc1ccc(F)c(CCN2CCC(Nc3ncnc4[nH]ncc34)C(F)(F)C2)c1
InChIInChI=1S/C18H18F4N6/c19-12-1-2-14(20)11(7-12)3-5-28-6-4-15(18(21,22)9-28)26-16-13-8-25-27-17(13)24-10-23-16/h1-2,7-8,10,15H,3-6,9H2,(H2,23,24,25,26,27)
InChIKeyZJEKMQQLLXIXQK-UHFFFAOYSA-N
XLogP3.00
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2,5-difluorophenyl)ethyl]-3,3-difluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-[1-[2-(2,5-difluorophenyl)ethyl]-3,3-difluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (CID 122445197) is N-[1-[2-(2,5-difluorophenyl)ethyl]-3,3-difluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[1-[2-(2,5-difluorophenyl)ethyl]-3,3-difluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[1-[2-(2,5-difluorophenyl)ethyl]-3,3-difluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is Fc1ccc(F)c(CCN2CCC(Nc3ncnc4[nH]ncc34)C(F)(F)C2)c1.
What is the InChIKey of N-[1-[2-(2,5-difluorophenyl)ethyl]-3,3-difluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The InChIKey is ZJEKMQQLLXIXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N6/c19-12-1-2-14(20)11(7-12)3-5-28-6-4-15(18(21,22)9-28)26-16-13-8-25-27-17(13)24-10-23-16/h1-2,7-8,10,15H,3-6,9H2,(H2,23,24,25,26,27).
What are the key properties of N-[1-[2-(2,5-difluorophenyl)ethyl]-3,3-difluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
N-[1-[2-(2,5-difluorophenyl)ethyl]-3,3-difluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 394.38 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(2,5-difluorophenyl)ethyl]-3,3-difluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 122445197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).