N-[3,3-difluoro-1-[2-[4-(fluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine

C19H21F3N6 — CID 122445184

IUPACN-[3,3-difluoro-1-[2-[4-(fluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESFCc1ccc(CCN2CCC(Nc3ncnc4[nH]ncc34)C(F)(F)C2)cc1
InChIInChI=1S/C19H21F3N6/c20-9-14-3-1-13(2-4-14)5-7-28-8-6-16(19(21,22)11-28)26-17-15-10-25-27-18(15)24-12-23-17/h1-4,10,12,16H,5-9,11H2,(H2,23,24,25,26,27)
InChIKeyFFSXIBXLZAKMOO-UHFFFAOYSA-N
MW390.41 g/mol
LogP3.19
Rot. Bonds6

About N-[3,3-difluoro-1-[2-[4-(fluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine

N-[3,3-difluoro-1-[2-[4-(fluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (PubChem CID 122445184) has the molecular formula C19H21F3N6 and a molecular weight of 390.41 g/mol. Its IUPAC name is N-[3,3-difluoro-1-[2-[4-(fluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3,3-difluoro-1-[2-[4-(fluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
PubChem CID122445184
Molecular FormulaC19H21F3N6
Molecular Weight390.41 g/mol
Exact Mass390.18
IUPAC NameN-[3,3-difluoro-1-[2-[4-(fluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESFCc1ccc(CCN2CCC(Nc3ncnc4[nH]ncc34)C(F)(F)C2)cc1
InChIInChI=1S/C19H21F3N6/c20-9-14-3-1-13(2-4-14)5-7-28-8-6-16(19(21,22)11-28)26-17-15-10-25-27-18(15)24-12-23-17/h1-4,10,12,16H,5-9,11H2,(H2,23,24,25,26,27)
InChIKeyFFSXIBXLZAKMOO-UHFFFAOYSA-N
XLogP3.19
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3,3-difluoro-1-[2-[4-(fluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-[3,3-difluoro-1-[2-[4-(fluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (CID 122445184) is N-[3,3-difluoro-1-[2-[4-(fluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3,3-difluoro-1-[2-[4-(fluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[3,3-difluoro-1-[2-[4-(fluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is FCc1ccc(CCN2CCC(Nc3ncnc4[nH]ncc34)C(F)(F)C2)cc1.
What is the InChIKey of N-[3,3-difluoro-1-[2-[4-(fluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The InChIKey is FFSXIBXLZAKMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6/c20-9-14-3-1-13(2-4-14)5-7-28-8-6-16(19(21,22)11-28)26-17-15-10-25-27-18(15)24-12-23-17/h1-4,10,12,16H,5-9,11H2,(H2,23,24,25,26,27).
What are the key properties of N-[3,3-difluoro-1-[2-[4-(fluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
N-[3,3-difluoro-1-[2-[4-(fluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 390.41 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-difluoro-1-[2-[4-(fluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 122445184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).