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

C19H21ClF4N6O — CID 122445264

IUPACN-[1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3,3-difluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;hydrochloride
SMILESCl.FC(F)Oc1ccc(CCN2CCC(Nc3ncnc4[nH]ncc34)C(F)(F)C2)cc1
InChIInChI=1S/C19H20F4N6O.ClH/c20-18(21)30-13-3-1-12(2-4-13)5-7-29-8-6-15(19(22,23)10-29)27-16-14-9-26-28-17(14)25-11-24-16;/h1-4,9,11,15,18H,5-8,10H2,(H2,24,25,26,27,28);1H
InChIKeyDQQNOMSWTQJVQG-UHFFFAOYSA-N
MW460.86 g/mol
LogP3.74
Rot. Bonds7

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

N-[1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3,3-difluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;hydrochloride (PubChem CID 122445264) has the molecular formula C19H21ClF4N6O and a molecular weight of 460.86 g/mol. Its IUPAC name is N-[1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3,3-difluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-[1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3,3-difluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;hydrochloride
PubChem CID122445264
Molecular FormulaC19H21ClF4N6O
Molecular Weight460.86 g/mol
Exact Mass460.14
IUPAC NameN-[1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3,3-difluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;hydrochloride
SMILESCl.FC(F)Oc1ccc(CCN2CCC(Nc3ncnc4[nH]ncc34)C(F)(F)C2)cc1
InChIInChI=1S/C19H20F4N6O.ClH/c20-18(21)30-13-3-1-12(2-4-13)5-7-29-8-6-15(19(22,23)10-29)27-16-14-9-26-28-17(14)25-11-24-16;/h1-4,9,11,15,18H,5-8,10H2,(H2,24,25,26,27,28);1H
InChIKeyDQQNOMSWTQJVQG-UHFFFAOYSA-N
XLogP3.74
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.86
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3,3-difluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;hydrochloride?
The IUPAC name of N-[1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3,3-difluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;hydrochloride (CID 122445264) is N-[1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3,3-difluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;hydrochloride.
What is the SMILES notation for N-[1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3,3-difluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;hydrochloride?
The canonical SMILES for N-[1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3,3-difluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;hydrochloride is Cl.FC(F)Oc1ccc(CCN2CCC(Nc3ncnc4[nH]ncc34)C(F)(F)C2)cc1.
What is the InChIKey of N-[1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3,3-difluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;hydrochloride?
The InChIKey is DQQNOMSWTQJVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4N6O.ClH/c20-18(21)30-13-3-1-12(2-4-13)5-7-29-8-6-15(19(22,23)10-29)27-16-14-9-26-28-17(14)25-11-24-16;/h1-4,9,11,15,18H,5-8,10H2,(H2,24,25,26,27,28);1H.
What are the key properties of N-[1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3,3-difluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;hydrochloride?
N-[1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3,3-difluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;hydrochloride has a molecular weight of 460.86 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3,3-difluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 122445264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).