1-[[1-(2,2-difluoroethyl)piperidin-3-yl]methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine

C17H22F2N8 — CID 54579347

IUPAC1-[[1-(2,2-difluoroethyl)piperidin-3-yl]methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCn1cc(Nc2ncc3cnn(CC4CCCN(CC(F)F)C4)c3n2)cn1
InChIInChI=1S/C17H22F2N8/c1-25-10-14(7-21-25)23-17-20-5-13-6-22-27(16(13)24-17)9-12-3-2-4-26(8-12)11-15(18)19/h5-7,10,12,15H,2-4,8-9,11H2,1H3,(H,20,23,24)
InChIKeyMOSPYCWDSBWIIE-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.28
Rot. Bonds6

About 1-[[1-(2,2-difluoroethyl)piperidin-3-yl]methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine

1-[[1-(2,2-difluoroethyl)piperidin-3-yl]methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 54579347) has the molecular formula C17H22F2N8 and a molecular weight of 376.42 g/mol. Its IUPAC name is 1-[[1-(2,2-difluoroethyl)piperidin-3-yl]methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name1-[[1-(2,2-difluoroethyl)piperidin-3-yl]methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID54579347
Molecular FormulaC17H22F2N8
Molecular Weight376.42 g/mol
Exact Mass376.19
IUPAC Name1-[[1-(2,2-difluoroethyl)piperidin-3-yl]methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCn1cc(Nc2ncc3cnn(CC4CCCN(CC(F)F)C4)c3n2)cn1
InChIInChI=1S/C17H22F2N8/c1-25-10-14(7-21-25)23-17-20-5-13-6-22-27(16(13)24-17)9-12-3-2-4-26(8-12)11-15(18)19/h5-7,10,12,15H,2-4,8-9,11H2,1H3,(H,20,23,24)
InChIKeyMOSPYCWDSBWIIE-UHFFFAOYSA-N
XLogP2.28
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2,2-difluoroethyl)piperidin-3-yl]methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 1-[[1-(2,2-difluoroethyl)piperidin-3-yl]methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine (CID 54579347) is 1-[[1-(2,2-difluoroethyl)piperidin-3-yl]methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 1-[[1-(2,2-difluoroethyl)piperidin-3-yl]methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 1-[[1-(2,2-difluoroethyl)piperidin-3-yl]methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine is Cn1cc(Nc2ncc3cnn(CC4CCCN(CC(F)F)C4)c3n2)cn1.
What is the InChIKey of 1-[[1-(2,2-difluoroethyl)piperidin-3-yl]methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is MOSPYCWDSBWIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N8/c1-25-10-14(7-21-25)23-17-20-5-13-6-22-27(16(13)24-17)9-12-3-2-4-26(8-12)11-15(18)19/h5-7,10,12,15H,2-4,8-9,11H2,1H3,(H,20,23,24).
What are the key properties of 1-[[1-(2,2-difluoroethyl)piperidin-3-yl]methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
1-[[1-(2,2-difluoroethyl)piperidin-3-yl]methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 376.42 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2,2-difluoroethyl)piperidin-3-yl]methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 54579347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).