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

C23H21F2N7O — CID 162649049

IUPAC2-(2,4-difluorophenyl)-1-[4-[(3-pyridin-2-yl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1F)N1CCC(Nc2ncc3c(-c4ccccn4)[nH]nc3n2)CC1
InChIInChI=1S/C23H21F2N7O/c24-15-5-4-14(18(25)12-15)11-20(33)32-9-6-16(7-10-32)28-23-27-13-17-21(30-31-22(17)29-23)19-3-1-2-8-26-19/h1-5,8,12-13,16H,6-7,9-11H2,(H2,27,28,29,30,31)
InChIKeyLQYVOBFCTYWZHA-UHFFFAOYSA-N
MW449.47 g/mol
LogP3.34
Rot. Bonds5

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

2-(2,4-difluorophenyl)-1-[4-[(3-pyridin-2-yl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]ethanone (PubChem CID 162649049) has the molecular formula C23H21F2N7O and a molecular weight of 449.47 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[4-[(3-pyridin-2-yl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[4-[(3-pyridin-2-yl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]ethanone
PubChem CID162649049
Molecular FormulaC23H21F2N7O
Molecular Weight449.47 g/mol
Exact Mass449.18
IUPAC Name2-(2,4-difluorophenyl)-1-[4-[(3-pyridin-2-yl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1F)N1CCC(Nc2ncc3c(-c4ccccn4)[nH]nc3n2)CC1
InChIInChI=1S/C23H21F2N7O/c24-15-5-4-14(18(25)12-15)11-20(33)32-9-6-16(7-10-32)28-23-27-13-17-21(30-31-22(17)29-23)19-3-1-2-8-26-19/h1-5,8,12-13,16H,6-7,9-11H2,(H2,27,28,29,30,31)
InChIKeyLQYVOBFCTYWZHA-UHFFFAOYSA-N
XLogP3.34
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[4-[(3-pyridin-2-yl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]ethanone?
The IUPAC name of 2-(2,4-difluorophenyl)-1-[4-[(3-pyridin-2-yl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]ethanone (CID 162649049) is 2-(2,4-difluorophenyl)-1-[4-[(3-pyridin-2-yl-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-pyridin-2-yl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-[4-[(3-pyridin-2-yl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]ethanone is O=C(Cc1ccc(F)cc1F)N1CCC(Nc2ncc3c(-c4ccccn4)[nH]nc3n2)CC1.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[4-[(3-pyridin-2-yl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]ethanone?
The InChIKey is LQYVOBFCTYWZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N7O/c24-15-5-4-14(18(25)12-15)11-20(33)32-9-6-16(7-10-32)28-23-27-13-17-21(30-31-22(17)29-23)19-3-1-2-8-26-19/h1-5,8,12-13,16H,6-7,9-11H2,(H2,27,28,29,30,31).
What are the key properties of 2-(2,4-difluorophenyl)-1-[4-[(3-pyridin-2-yl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]ethanone?
2-(2,4-difluorophenyl)-1-[4-[(3-pyridin-2-yl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]ethanone has a molecular weight of 449.47 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-[4-[(3-pyridin-2-yl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 162649049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).