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

C19H21ClF4N6O — CID 122445263

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

N-[(4R)-1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3,3-difluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;hydrochloride (PubChem CID 122445263) has the molecular formula C19H21ClF4N6O and a molecular weight of 460.86 g/mol. Its IUPAC name is N-[(4R)-1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3,3-difluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

• Compound Name: N-[(4R)-1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3,3-difluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;hydrochloride
• PubChem CID: 122445263
• Molecular Formula: C19H21ClF4N6O
• Molecular Weight: 460.86 g/mol
• Exact Mass: 460.14
• IUPAC Name: N-[(4R)-1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3,3-difluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;hydrochloride
• SMILES: Cl.FC(F)Oc1ccc(CCN2CC[C@@H](Nc3ncnc4[nH]ncc34)C(F)(F)C2)cc1
• InChI: 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/t15-;/m1./s1
• InChIKey: DQQNOMSWTQJVQG-XFULWGLBSA-N
• XLogP: 3.74
• TPSA: 78.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.86
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-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-[(4R)-1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3,3-difluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;hydrochloride (CID 122445263) is N-[(4R)-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-[(4R)-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-[(4R)-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(CCN2CC[C@@H](Nc3ncnc4[nH]ncc34)C(F)(F)C2)cc1.

What is the InChIKey of N-[(4R)-1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3,3-difluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;hydrochloride?

The InChIKey is DQQNOMSWTQJVQG-XFULWGLBSA-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/t15-;/m1./s1.

What are the key properties of N-[(4R)-1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3,3-difluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;hydrochloride?

N-[(4R)-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-[(4R)-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 122445263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).