N-(3,3-difluoropiperidin-4-yl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;dihydrochloride

C11H16Cl2F2N6 — CID 122445250

IUPACN-(3,3-difluoropiperidin-4-yl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;dihydrochloride
SMILESCc1[nH]nc2ncnc(NC3CCNCC3(F)F)c12.Cl.Cl
InChIInChI=1S/C11H14F2N6.2ClH/c1-6-8-9(15-5-16-10(8)19-18-6)17-7-2-3-14-4-11(7,12)13;;/h5,7,14H,2-4H2,1H3,(H2,15,16,17,18,19);2*1H
InChIKeyUFCHWRQETSRFFG-UHFFFAOYSA-N
MW341.19 g/mol
LogP1.91
Rot. Bonds2

About N-(3,3-difluoropiperidin-4-yl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;dihydrochloride

N-(3,3-difluoropiperidin-4-yl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;dihydrochloride (PubChem CID 122445250) has the molecular formula C11H16Cl2F2N6 and a molecular weight of 341.19 g/mol. Its IUPAC name is N-(3,3-difluoropiperidin-4-yl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;dihydrochloride.

Molecular Properties

Compound NameN-(3,3-difluoropiperidin-4-yl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;dihydrochloride
PubChem CID122445250
Molecular FormulaC11H16Cl2F2N6
Molecular Weight341.19 g/mol
Exact Mass340.08
IUPAC NameN-(3,3-difluoropiperidin-4-yl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;dihydrochloride
SMILESCc1[nH]nc2ncnc(NC3CCNCC3(F)F)c12.Cl.Cl
InChIInChI=1S/C11H14F2N6.2ClH/c1-6-8-9(15-5-16-10(8)19-18-6)17-7-2-3-14-4-11(7,12)13;;/h5,7,14H,2-4H2,1H3,(H2,15,16,17,18,19);2*1H
InChIKeyUFCHWRQETSRFFG-UHFFFAOYSA-N
XLogP1.91
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluoropiperidin-4-yl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;dihydrochloride?
The IUPAC name of N-(3,3-difluoropiperidin-4-yl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;dihydrochloride (CID 122445250) is N-(3,3-difluoropiperidin-4-yl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;dihydrochloride.
What is the SMILES notation for N-(3,3-difluoropiperidin-4-yl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;dihydrochloride?
The canonical SMILES for N-(3,3-difluoropiperidin-4-yl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;dihydrochloride is Cc1[nH]nc2ncnc(NC3CCNCC3(F)F)c12.Cl.Cl.
What is the InChIKey of N-(3,3-difluoropiperidin-4-yl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;dihydrochloride?
The InChIKey is UFCHWRQETSRFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N6.2ClH/c1-6-8-9(15-5-16-10(8)19-18-6)17-7-2-3-14-4-11(7,12)13;;/h5,7,14H,2-4H2,1H3,(H2,15,16,17,18,19);2*1H.
What are the key properties of N-(3,3-difluoropiperidin-4-yl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;dihydrochloride?
N-(3,3-difluoropiperidin-4-yl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;dihydrochloride has a molecular weight of 341.19 g/mol, XLogP of 1.91, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluoropiperidin-4-yl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;dihydrochloride is sourced from PubChem (CID 122445250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).