2,2,2-trifluoro-1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]ethanone

C23H26F4N8O2 — CID 122631391

IUPAC2,2,2-trifluoro-1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]ethanone
SMILESO=C(N1CCC(n2cnc3cnc(Nc4ccc(N5CCN(CCO)CC5)cc4F)nc32)C1)C(F)(F)F
InChIInChI=1S/C23H26F4N8O2/c24-17-11-15(33-7-5-32(6-8-33)9-10-36)1-2-18(17)30-22-28-12-19-20(31-22)35(14-29-19)16-3-4-34(13-16)21(37)23(25,26)27/h1-2,11-12,14,16,36H,3-10,13H2,(H,28,30,31)
InChIKeyHNSVWLYRZLBTLI-UHFFFAOYSA-N
MW522.51 g/mol
LogP2.16
Rot. Bonds6

About 2,2,2-trifluoro-1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]ethanone

2,2,2-trifluoro-1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]ethanone (PubChem CID 122631391) has the molecular formula C23H26F4N8O2 and a molecular weight of 522.51 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]ethanone
PubChem CID122631391
Molecular FormulaC23H26F4N8O2
Molecular Weight522.51 g/mol
Exact Mass522.21
IUPAC Name2,2,2-trifluoro-1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]ethanone
SMILESO=C(N1CCC(n2cnc3cnc(Nc4ccc(N5CCN(CCO)CC5)cc4F)nc32)C1)C(F)(F)F
InChIInChI=1S/C23H26F4N8O2/c24-17-11-15(33-7-5-32(6-8-33)9-10-36)1-2-18(17)30-22-28-12-19-20(31-22)35(14-29-19)16-3-4-34(13-16)21(37)23(25,26)27/h1-2,11-12,14,16,36H,3-10,13H2,(H,28,30,31)
InChIKeyHNSVWLYRZLBTLI-UHFFFAOYSA-N
XLogP2.16
TPSA102.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.51
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one
CID 122474652
N-[5-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-3-pyridinyl]prop-2-enamide
CID 122474254
2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-8-(1-prop-2-enoylpiperidin-3-yl)pyrimido[4,5-d]pyrimidin-5-one
CID 122474947
7-amino-8-ethyl-2-[4-(4-ethylpiperazin-1-yl)-2-fluoroanilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 53303162
2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidine-7-carboxamide
CID 122474441
2-[4-[4-[[4-[4-(4-acetylpiperazin-1-yl)-2-fluoroanilino]-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]acetaldehyde
CID 118105654
2-[4-[2-(trifluoromethyl)-4-pyridinyl]piperazin-1-yl]ethanol
CID 171701811
[2-[[4-[(1-acetylpiperidin-4-yl)amino]-5-cyanopyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl] carbamate
CID 175381574
N-[3-[2-[2-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122475531
1-[4-[4-[[5-fluoro-4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 118105735
8-N-(4-bromo-2-fluorophenyl)-9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine
CID 54761134
N-[2-[[4-[(1-acetylpiperidin-4-yl)amino]-5-cyanopyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 146281533

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]ethanone (CID 122631391) is 2,2,2-trifluoro-1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]ethanone is O=C(N1CCC(n2cnc3cnc(Nc4ccc(N5CCN(CCO)CC5)cc4F)nc32)C1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is HNSVWLYRZLBTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F4N8O2/c24-17-11-15(33-7-5-32(6-8-33)9-10-36)1-2-18(17)30-22-28-12-19-20(31-22)35(14-29-19)16-3-4-34(13-16)21(37)23(25,26)27/h1-2,11-12,14,16,36H,3-10,13H2,(H,28,30,31).
What are the key properties of 2,2,2-trifluoro-1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]ethanone?
2,2,2-trifluoro-1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 522.51 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 122631391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).