[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methanol

C27H22F3N5O — CID 58824489

IUPAC[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methanol
SMILESC[C@H](Nc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc3cc(CO)ccn23)n1)c1ccccc1
InChIInChI=1S/C27H22F3N5O/c1-17(19-6-3-2-4-7-19)32-26-31-12-10-22(33-26)25-24(20-8-5-9-21(15-20)27(28,29)30)34-23-14-18(16-36)11-13-35(23)25/h2-15,17,36H,16H2,1H3,(H,31,32,33)/t17-/m0/s1
InChIKeyVXTFWONRLZNNKJ-KRWDZBQOSA-N
MW489.50 g/mol
LogP6.14
Rot. Bonds6

About [3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methanol

[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methanol (PubChem CID 58824489) has the molecular formula C27H22F3N5O and a molecular weight of 489.50 g/mol. Its IUPAC name is [3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methanol.

Molecular Properties

Compound Name[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methanol
PubChem CID58824489
Molecular FormulaC27H22F3N5O
Molecular Weight489.50 g/mol
Exact Mass489.18
IUPAC Name[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methanol
SMILESC[C@H](Nc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc3cc(CO)ccn23)n1)c1ccccc1
InChIInChI=1S/C27H22F3N5O/c1-17(19-6-3-2-4-7-19)32-26-31-12-10-22(33-26)25-24(20-8-5-9-21(15-20)27(28,29)30)34-23-14-18(16-36)11-13-35(23)25/h2-15,17,36H,16H2,1H3,(H,31,32,33)/t17-/m0/s1
InChIKeyVXTFWONRLZNNKJ-KRWDZBQOSA-N
XLogP6.14
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.50
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

L-790070
CID 9806182
4-[5-[2-(1-phenyl-ethylamino)-pyrimidin-4-yl]-1-methyl-4-(3-trifluoromethylphenyl)-1H-imidazol-2-yl]-piperidine
CID 447721
(2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol
CID 10224714
(3-Methyl-5-{[4-(2-phenyl-1h-imidazol-1-yl)pyrimidin-2-yl]amino}phenyl)methanol
CID 5329428
TP003
CID 10001434
(2R)-2-{[9-(propan-2-yl)-6-{[4-(pyridin-2-yl)phenyl]amino}-9H-purin-2-yl]amino}butan-1-ol
CID 25053130
(2S)-2-[[9-propan-2-yl-6-[[4-(2-pyridinyl)phenyl]methylamino]-2-purinyl]amino]-1-butanol
CID 25211051
3-[8-Amino-1-[4-[difluoro(phenyl)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutan-1-ol
CID 44538590
{4-[3-Methyl-2-piperidin-4-yl-5-(3-trifluoromethyl-phenyl)-3H-imidazol-4-yl]-pyrimidin-2-yl}-((R)-1-phenyl-ethyl)-amine
CID 656907
2-(3-(4-Fluoro-3-(pyridin-3-yl)phenyl)imidazo[1,2-a]pyrimidin-7-yl)propan-2-ol
CID 9906309
2-Phenyl-3-[2-((S)-1-phenyl-ethylamino)-pyrimidin-4-yl]-imidazo[1,2-a]pyrimidin-7-ylamine
CID 9953203
2-[2-Fluoro-5-[8-fluoro-7-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]benzonitrile
CID 10000391

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methanol?
The IUPAC name of [3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methanol (CID 58824489) is [3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methanol.
What is the SMILES notation for [3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methanol?
The canonical SMILES for [3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methanol is C[C@H](Nc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc3cc(CO)ccn23)n1)c1ccccc1.
What is the InChIKey of [3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methanol?
The InChIKey is VXTFWONRLZNNKJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H22F3N5O/c1-17(19-6-3-2-4-7-19)32-26-31-12-10-22(33-26)25-24(20-8-5-9-21(15-20)27(28,29)30)34-23-14-18(16-36)11-13-35(23)25/h2-15,17,36H,16H2,1H3,(H,31,32,33)/t17-/m0/s1.
What are the key properties of [3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methanol?
[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methanol has a molecular weight of 489.50 g/mol, XLogP of 6.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methanol is sourced from PubChem (CID 58824489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).