methyl 1-[2-[2-(2-chlorophenyl)-6-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]pyrimidin-4-yl]ethyl]piperidine-4-carboxylate

C25H25ClFN7O2 — CID 44519858

IUPACmethyl 1-[2-[2-(2-chlorophenyl)-6-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]pyrimidin-4-yl]ethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CCc2cc(Nc3[nH]nc4ncc(F)cc34)nc(-c3ccccc3Cl)n2)CC1
InChIInChI=1S/C25H25ClFN7O2/c1-36-25(35)15-6-9-34(10-7-15)11-8-17-13-21(30-23(29-17)18-4-2-3-5-20(18)26)31-24-19-12-16(27)14-28-22(19)32-33-24/h2-5,12-15H,6-11H2,1H3,(H2,28,29,30,31,32,33)
InChIKeyPHJPBIYOWQQBTG-UHFFFAOYSA-N
MW509.97 g/mol
LogP4.38
Rot. Bonds7

About methyl 1-[2-[2-(2-chlorophenyl)-6-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]pyrimidin-4-yl]ethyl]piperidine-4-carboxylate

methyl 1-[2-[2-(2-chlorophenyl)-6-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]pyrimidin-4-yl]ethyl]piperidine-4-carboxylate (PubChem CID 44519858) has the molecular formula C25H25ClFN7O2 and a molecular weight of 509.97 g/mol. Its IUPAC name is methyl 1-[2-[2-(2-chlorophenyl)-6-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]pyrimidin-4-yl]ethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[2-(2-chlorophenyl)-6-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]pyrimidin-4-yl]ethyl]piperidine-4-carboxylate
PubChem CID44519858
Molecular FormulaC25H25ClFN7O2
Molecular Weight509.97 g/mol
Exact Mass509.17
IUPAC Namemethyl 1-[2-[2-(2-chlorophenyl)-6-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]pyrimidin-4-yl]ethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CCc2cc(Nc3[nH]nc4ncc(F)cc34)nc(-c3ccccc3Cl)n2)CC1
InChIInChI=1S/C25H25ClFN7O2/c1-36-25(35)15-6-9-34(10-7-15)11-8-17-13-21(30-23(29-17)18-4-2-3-5-20(18)26)31-24-19-12-16(27)14-28-22(19)32-33-24/h2-5,12-15H,6-11H2,1H3,(H2,28,29,30,31,32,33)
InChIKeyPHJPBIYOWQQBTG-UHFFFAOYSA-N
XLogP4.38
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.97
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[2-(2-chlorophenyl)-6-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]pyrimidin-4-yl]ethyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[2-(2-chlorophenyl)-6-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]pyrimidin-4-yl]ethyl]piperidine-4-carboxylate (CID 44519858) is methyl 1-[2-[2-(2-chlorophenyl)-6-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]pyrimidin-4-yl]ethyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[2-(2-chlorophenyl)-6-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]pyrimidin-4-yl]ethyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[2-(2-chlorophenyl)-6-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]pyrimidin-4-yl]ethyl]piperidine-4-carboxylate is COC(=O)C1CCN(CCc2cc(Nc3[nH]nc4ncc(F)cc34)nc(-c3ccccc3Cl)n2)CC1.
What is the InChIKey of methyl 1-[2-[2-(2-chlorophenyl)-6-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]pyrimidin-4-yl]ethyl]piperidine-4-carboxylate?
The InChIKey is PHJPBIYOWQQBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN7O2/c1-36-25(35)15-6-9-34(10-7-15)11-8-17-13-21(30-23(29-17)18-4-2-3-5-20(18)26)31-24-19-12-16(27)14-28-22(19)32-33-24/h2-5,12-15H,6-11H2,1H3,(H2,28,29,30,31,32,33).
What are the key properties of methyl 1-[2-[2-(2-chlorophenyl)-6-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]pyrimidin-4-yl]ethyl]piperidine-4-carboxylate?
methyl 1-[2-[2-(2-chlorophenyl)-6-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]pyrimidin-4-yl]ethyl]piperidine-4-carboxylate has a molecular weight of 509.97 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[2-(2-chlorophenyl)-6-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]pyrimidin-4-yl]ethyl]piperidine-4-carboxylate is sourced from PubChem (CID 44519858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).