ethyl (3S)-1-[3-amino-4-(2,4-difluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate

C25H23F3N6O2 — CID 93297628

IUPACethyl (3S)-1-[3-amino-4-(2,4-difluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2nc(-c3ccc(F)cc3F)c3c(N)n(-c4cccc(F)c4)nc3n2)C1
InChIInChI=1S/C25H23F3N6O2/c1-2-36-24(35)14-5-4-10-33(13-14)25-30-21(18-9-8-16(27)12-19(18)28)20-22(29)34(32-23(20)31-25)17-7-3-6-15(26)11-17/h3,6-9,11-12,14H,2,4-5,10,13,29H2,1H3/t14-/m0/s1
InChIKeyQWTPVDZHCPRJLJ-AWEZNQCLSA-N
MW496.49 g/mol
LogP4.26
Rot. Bonds5

About ethyl (3S)-1-[3-amino-4-(2,4-difluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate

ethyl (3S)-1-[3-amino-4-(2,4-difluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate (PubChem CID 93297628) has the molecular formula C25H23F3N6O2 and a molecular weight of 496.49 g/mol. Its IUPAC name is ethyl (3S)-1-[3-amino-4-(2,4-difluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[3-amino-4-(2,4-difluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate
PubChem CID93297628
Molecular FormulaC25H23F3N6O2
Molecular Weight496.49 g/mol
Exact Mass496.18
IUPAC Nameethyl (3S)-1-[3-amino-4-(2,4-difluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2nc(-c3ccc(F)cc3F)c3c(N)n(-c4cccc(F)c4)nc3n2)C1
InChIInChI=1S/C25H23F3N6O2/c1-2-36-24(35)14-5-4-10-33(13-14)25-30-21(18-9-8-16(27)12-19(18)28)20-22(29)34(32-23(20)31-25)17-7-3-6-15(26)11-17/h3,6-9,11-12,14H,2,4-5,10,13,29H2,1H3/t14-/m0/s1
InChIKeyQWTPVDZHCPRJLJ-AWEZNQCLSA-N
XLogP4.26
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl (3R)-1-[3-amino-2-benzyl-4-(2-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate
CID 93128084
2-(3-fluorophenyl)-4-(4-fluorophenyl)-6-piperidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42807963
6-(4-cyclohexylpiperazin-1-yl)-4-(2-fluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42668524
4-(2,4-difluorophenyl)-2-(3-fluorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42808305
1-[4-[3-amino-2-(3-fluorophenyl)-4-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone
CID 42668993
2-(3-fluorophenyl)-4-(2-methoxyphenyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
CID 42808105
6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42668307
4-(2,4-difluorophenyl)-6-N-[2-(dimethylamino)ethyl]-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668757
6-N-cyclopropyl-4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42807758
ethyl 1-[[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-3-carboxylate
CID 45195176
ethyl 1-(2,3,4-trifluorophenyl)piperidine-3-carboxylate
CID 82537647
ethyl (3S)-1-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 93017526

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[3-amino-4-(2,4-difluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[3-amino-4-(2,4-difluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate (CID 93297628) is ethyl (3S)-1-[3-amino-4-(2,4-difluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[3-amino-4-(2,4-difluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[3-amino-4-(2,4-difluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(c2nc(-c3ccc(F)cc3F)c3c(N)n(-c4cccc(F)c4)nc3n2)C1.
What is the InChIKey of ethyl (3S)-1-[3-amino-4-(2,4-difluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate?
The InChIKey is QWTPVDZHCPRJLJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H23F3N6O2/c1-2-36-24(35)14-5-4-10-33(13-14)25-30-21(18-9-8-16(27)12-19(18)28)20-22(29)34(32-23(20)31-25)17-7-3-6-15(26)11-17/h3,6-9,11-12,14H,2,4-5,10,13,29H2,1H3/t14-/m0/s1.
What are the key properties of ethyl (3S)-1-[3-amino-4-(2,4-difluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate?
ethyl (3S)-1-[3-amino-4-(2,4-difluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate has a molecular weight of 496.49 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[3-amino-4-(2,4-difluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate is sourced from PubChem (CID 93297628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).