2-(3,4-difluorophenyl)-1-[4-[[3-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone

C23H26F2N6O2 — CID 162649657

IUPAC2-(3,4-difluorophenyl)-1-[4-[[3-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone
SMILESO=C(Cc1ccc(F)c(F)c1)N1CCC(Nc2ncc3c(C4CCOCC4)[nH]nc3n2)CC1
InChIInChI=1S/C23H26F2N6O2/c24-18-2-1-14(11-19(18)25)12-20(32)31-7-3-16(4-8-31)27-23-26-13-17-21(29-30-22(17)28-23)15-5-9-33-10-6-15/h1-2,11,13,15-16H,3-10,12H2,(H2,26,27,28,29,30)
InChIKeyIXGMRLZQFCUNOP-UHFFFAOYSA-N
MW456.50 g/mol
LogP3.17
Rot. Bonds5

About 2-(3,4-difluorophenyl)-1-[4-[[3-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone

2-(3,4-difluorophenyl)-1-[4-[[3-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone (PubChem CID 162649657) has the molecular formula C23H26F2N6O2 and a molecular weight of 456.50 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-1-[4-[[3-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-1-[4-[[3-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone
PubChem CID162649657
Molecular FormulaC23H26F2N6O2
Molecular Weight456.50 g/mol
Exact Mass456.21
IUPAC Name2-(3,4-difluorophenyl)-1-[4-[[3-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone
SMILESO=C(Cc1ccc(F)c(F)c1)N1CCC(Nc2ncc3c(C4CCOCC4)[nH]nc3n2)CC1
InChIInChI=1S/C23H26F2N6O2/c24-18-2-1-14(11-19(18)25)12-20(32)31-7-3-16(4-8-31)27-23-26-13-17-21(29-30-22(17)28-23)15-5-9-33-10-6-15/h1-2,11,13,15-16H,3-10,12H2,(H2,26,27,28,29,30)
InChIKeyIXGMRLZQFCUNOP-UHFFFAOYSA-N
XLogP3.17
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-1-[4-[[3-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 2-(3,4-difluorophenyl)-1-[4-[[3-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone (CID 162649657) is 2-(3,4-difluorophenyl)-1-[4-[[3-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-difluorophenyl)-1-[4-[[3-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-difluorophenyl)-1-[4-[[3-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone is O=C(Cc1ccc(F)c(F)c1)N1CCC(Nc2ncc3c(C4CCOCC4)[nH]nc3n2)CC1.
What is the InChIKey of 2-(3,4-difluorophenyl)-1-[4-[[3-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is IXGMRLZQFCUNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N6O2/c24-18-2-1-14(11-19(18)25)12-20(32)31-7-3-16(4-8-31)27-23-26-13-17-21(29-30-22(17)28-23)15-5-9-33-10-6-15/h1-2,11,13,15-16H,3-10,12H2,(H2,26,27,28,29,30).
What are the key properties of 2-(3,4-difluorophenyl)-1-[4-[[3-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone?
2-(3,4-difluorophenyl)-1-[4-[[3-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 456.50 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-1-[4-[[3-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 162649657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).