2,2-difluoro-1-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]propan-1-one

C18H22F2N8O — CID 123592742

IUPAC2,2-difluoro-1-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]propan-1-one
SMILESCn1cc(Nc2ncc3cnn(CC4CCCN(C(=O)C(C)(F)F)C4)c3n2)cn1
InChIInChI=1S/C18H22F2N8O/c1-18(19,20)16(29)27-5-3-4-12(9-27)10-28-15-13(7-23-28)6-21-17(25-15)24-14-8-22-26(2)11-14/h6-8,11-12H,3-5,9-10H2,1-2H3,(H,21,24,25)
InChIKeyHRIKPEIMWOJIAA-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.20
Rot. Bonds5

About 2,2-difluoro-1-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]propan-1-one

2,2-difluoro-1-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]propan-1-one (PubChem CID 123592742) has the molecular formula C18H22F2N8O and a molecular weight of 404.43 g/mol. Its IUPAC name is 2,2-difluoro-1-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-difluoro-1-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]propan-1-one
PubChem CID123592742
Molecular FormulaC18H22F2N8O
Molecular Weight404.43 g/mol
Exact Mass404.19
IUPAC Name2,2-difluoro-1-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]propan-1-one
SMILESCn1cc(Nc2ncc3cnn(CC4CCCN(C(=O)C(C)(F)F)C4)c3n2)cn1
InChIInChI=1S/C18H22F2N8O/c1-18(19,20)16(29)27-5-3-4-12(9-27)10-28-15-13(7-23-28)6-21-17(25-15)24-14-8-22-26(2)11-14/h6-8,11-12H,3-5,9-10H2,1-2H3,(H,21,24,25)
InChIKeyHRIKPEIMWOJIAA-UHFFFAOYSA-N
XLogP2.20
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2,2-difluoro-1-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2,2-difluoro-1-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]propan-1-one (CID 123592742) is 2,2-difluoro-1-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-difluoro-1-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2,2-difluoro-1-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]propan-1-one is Cn1cc(Nc2ncc3cnn(CC4CCCN(C(=O)C(C)(F)F)C4)c3n2)cn1.
What is the InChIKey of 2,2-difluoro-1-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]propan-1-one?
The InChIKey is HRIKPEIMWOJIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N8O/c1-18(19,20)16(29)27-5-3-4-12(9-27)10-28-15-13(7-23-28)6-21-17(25-15)24-14-8-22-26(2)11-14/h6-8,11-12H,3-5,9-10H2,1-2H3,(H,21,24,25).
What are the key properties of 2,2-difluoro-1-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]propan-1-one?
2,2-difluoro-1-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]propan-1-one has a molecular weight of 404.43 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 123592742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).