[2-(4-fluorophenyl)-3-[2-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methanol

C28H21F4N7O — CID 58824583

IUPAC[2-(4-fluorophenyl)-3-[2-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methanol
SMILESCn1c(CNc2nccc(-c3c(-c4ccc(F)cc4)nc4cc(CO)ccn34)n2)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C28H21F4N7O/c1-38-22-7-4-18(28(30,31)32)13-21(22)35-24(38)14-34-27-33-10-8-20(36-27)26-25(17-2-5-19(29)6-3-17)37-23-12-16(15-40)9-11-39(23)26/h2-13,40H,14-15H2,1H3,(H,33,34,36)
InChIKeyPGXXCVUKJSDQGT-UHFFFAOYSA-N
MW547.52 g/mol
LogP5.61
Rot. Bonds6

About [2-(4-fluorophenyl)-3-[2-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methanol

[2-(4-fluorophenyl)-3-[2-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methanol (PubChem CID 58824583) has the molecular formula C28H21F4N7O and a molecular weight of 547.52 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-3-[2-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methanol.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-3-[2-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methanol
PubChem CID58824583
Molecular FormulaC28H21F4N7O
Molecular Weight547.52 g/mol
Exact Mass547.17
IUPAC Name[2-(4-fluorophenyl)-3-[2-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methanol
SMILESCn1c(CNc2nccc(-c3c(-c4ccc(F)cc4)nc4cc(CO)ccn34)n2)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C28H21F4N7O/c1-38-22-7-4-18(28(30,31)32)13-21(22)35-24(38)14-34-27-33-10-8-20(36-27)26-25(17-2-5-19(29)6-3-17)37-23-12-16(15-40)9-11-39(23)26/h2-13,40H,14-15H2,1H3,(H,33,34,36)
InChIKeyPGXXCVUKJSDQGT-UHFFFAOYSA-N
XLogP5.61
TPSA93.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.52
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-{[9-(propan-2-yl)-6-{[4-(pyridin-2-yl)phenyl]amino}-9H-purin-2-yl]amino}butan-1-ol
CID 25053130
(R,S)-1-(6-((R)-3-methyl-4-(6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzo[d]imidazol-2-yl)piperazin-1-yl)-5-(trifluoromethyl)pyridin-3-yl)ethanol
CID 11498092
(6-{(3R)-3-Methyl-4-[5-trifluoromethyl-7-(3,4,5-trifluoro-phenyl)-1H-benzoimidazol-2-yl]-piperazin-1-yl}-5-trifluoromethyl-pyridin-3-yl)-methanol
CID 11512668
2-{4-[7-Dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-ylamino}ethanol
CID 24746215
3-{4-[7-Dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-ylamino}propan-1-ol
CID 24746381
2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]ethanol
CID 44431983
2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]propane-1,3-diol
CID 44431985
[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyridin-3-yl]methanol
CID 146597504
(R)-2-((9-Isopropyl-6-((3-(pyridin-2-yl)phenyl)amino)-9H-purin-2-yl)amino)butan-1-ol
CID 25168304
(3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)H-imidazo[1,2-a]pyridin-7-yl)methanol
CID 44410563
1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propan-2-ol
CID 124114314
1-[3-[7-[5-(Hydroxymethyl)pyridin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 44547307

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-3-[2-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methanol?
The IUPAC name of [2-(4-fluorophenyl)-3-[2-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methanol (CID 58824583) is [2-(4-fluorophenyl)-3-[2-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methanol.
What is the SMILES notation for [2-(4-fluorophenyl)-3-[2-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methanol?
The canonical SMILES for [2-(4-fluorophenyl)-3-[2-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methanol is Cn1c(CNc2nccc(-c3c(-c4ccc(F)cc4)nc4cc(CO)ccn34)n2)nc2cc(C(F)(F)F)ccc21.
What is the InChIKey of [2-(4-fluorophenyl)-3-[2-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methanol?
The InChIKey is PGXXCVUKJSDQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F4N7O/c1-38-22-7-4-18(28(30,31)32)13-21(22)35-24(38)14-34-27-33-10-8-20(36-27)26-25(17-2-5-19(29)6-3-17)37-23-12-16(15-40)9-11-39(23)26/h2-13,40H,14-15H2,1H3,(H,33,34,36).
What are the key properties of [2-(4-fluorophenyl)-3-[2-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methanol?
[2-(4-fluorophenyl)-3-[2-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methanol has a molecular weight of 547.52 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-3-[2-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methanol is sourced from PubChem (CID 58824583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).