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

C24H22F2N6O — CID 162659163

IUPAC2-(2,4-difluorophenyl)-1-[4-[(3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1F)N1CCC(Nc2ncc3c(-c4ccccc4)[nH]nc3n2)CC1
InChIInChI=1S/C24H22F2N6O/c25-17-7-6-16(20(26)13-17)12-21(33)32-10-8-18(9-11-32)28-24-27-14-19-22(30-31-23(19)29-24)15-4-2-1-3-5-15/h1-7,13-14,18H,8-12H2,(H2,27,28,29,30,31)
InChIKeyQAXAKXKTFVCJQO-UHFFFAOYSA-N
MW448.48 g/mol
LogP3.94
Rot. Bonds5

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

2-(2,4-difluorophenyl)-1-[4-[(3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]ethanone (PubChem CID 162659163) has the molecular formula C24H22F2N6O and a molecular weight of 448.48 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[4-[(3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[4-[(3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]ethanone
PubChem CID162659163
Molecular FormulaC24H22F2N6O
Molecular Weight448.48 g/mol
Exact Mass448.18
IUPAC Name2-(2,4-difluorophenyl)-1-[4-[(3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1F)N1CCC(Nc2ncc3c(-c4ccccc4)[nH]nc3n2)CC1
InChIInChI=1S/C24H22F2N6O/c25-17-7-6-16(20(26)13-17)12-21(33)32-10-8-18(9-11-32)28-24-27-14-19-22(30-31-23(19)29-24)15-4-2-1-3-5-15/h1-7,13-14,18H,8-12H2,(H2,27,28,29,30,31)
InChIKeyQAXAKXKTFVCJQO-UHFFFAOYSA-N
XLogP3.94
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[4-[(3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]ethanone?
The IUPAC name of 2-(2,4-difluorophenyl)-1-[4-[(3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]ethanone (CID 162659163) is 2-(2,4-difluorophenyl)-1-[4-[(3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-[4-[(3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-[4-[(3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]ethanone is O=C(Cc1ccc(F)cc1F)N1CCC(Nc2ncc3c(-c4ccccc4)[nH]nc3n2)CC1.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[4-[(3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]ethanone?
The InChIKey is QAXAKXKTFVCJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N6O/c25-17-7-6-16(20(26)13-17)12-21(33)32-10-8-18(9-11-32)28-24-27-14-19-22(30-31-23(19)29-24)15-4-2-1-3-5-15/h1-7,13-14,18H,8-12H2,(H2,27,28,29,30,31).
What are the key properties of 2-(2,4-difluorophenyl)-1-[4-[(3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]ethanone?
2-(2,4-difluorophenyl)-1-[4-[(3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]ethanone has a molecular weight of 448.48 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-[4-[(3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 162659163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).