7-(azidomethyl)-3-(2-propan-2-yloxypyrimidin-4-yl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine;4-[7-(azidomethyl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine

C49H39F6N15O — CID 158439384

IUPAC7-(azidomethyl)-3-(2-propan-2-yloxypyrimidin-4-yl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine;4-[7-(azidomethyl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
SMILESCC(C)Oc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc3cc(CN=[N+]=[N-])ccn23)n1.C[C@H](Nc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc3cc(CN=[N+]=[N-])ccn23)n1)c1ccccc1
InChIInChI=1S/C27H21F3N8.C22H18F3N7O/c1-17(19-6-3-2-4-7-19)34-26-32-12-10-22(35-26)25-24(20-8-5-9-21(15-20)27(28,29)30)36-23-14-18(16-33-37-31)11-13-38(23)25;1-13(2)33-21-27-8-6-17(29-21)20-19(15-4-3-5-16(11-15)22(23,24)25)30-18-10-14(12-28-31-26)7-9-32(18)20/h2-15,17H,16H2,1H3,(H,32,34,35);3-11,13H,12H2,1-2H3/t17-;/m0./s1
InChIKeyHCPWIGKZYDJQRP-LMOVPXPDSA-N
MW967.94 g/mol
LogP13.54
Rot. Bonds13

About 7-(azidomethyl)-3-(2-propan-2-yloxypyrimidin-4-yl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine;4-[7-(azidomethyl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine

7-(azidomethyl)-3-(2-propan-2-yloxypyrimidin-4-yl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine;4-[7-(azidomethyl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine (PubChem CID 158439384) has the molecular formula C49H39F6N15O and a molecular weight of 967.94 g/mol. Its IUPAC name is 7-(azidomethyl)-3-(2-propan-2-yloxypyrimidin-4-yl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine;4-[7-(azidomethyl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name7-(azidomethyl)-3-(2-propan-2-yloxypyrimidin-4-yl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine;4-[7-(azidomethyl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
PubChem CID158439384
Molecular FormulaC49H39F6N15O
Molecular Weight967.94 g/mol
Exact Mass967.34
IUPAC Name7-(azidomethyl)-3-(2-propan-2-yloxypyrimidin-4-yl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine;4-[7-(azidomethyl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
SMILESCC(C)Oc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc3cc(CN=[N+]=[N-])ccn23)n1.C[C@H](Nc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc3cc(CN=[N+]=[N-])ccn23)n1)c1ccccc1
InChIInChI=1S/C27H21F3N8.C22H18F3N7O/c1-17(19-6-3-2-4-7-19)34-26-32-12-10-22(35-26)25-24(20-8-5-9-21(15-20)27(28,29)30)36-23-14-18(16-33-37-31)11-13-38(23)25;1-13(2)33-21-27-8-6-17(29-21)20-19(15-4-3-5-16(11-15)22(23,24)25)30-18-10-14(12-28-31-26)7-9-32(18)20/h2-15,17H,16H2,1H3,(H,32,34,35);3-11,13H,12H2,1-2H3/t17-;/m0./s1
InChIKeyHCPWIGKZYDJQRP-LMOVPXPDSA-N
XLogP13.54
TPSA204.94 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.94
LogP ≤ 513.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 7-(azidomethyl)-3-(2-propan-2-yloxypyrimidin-4-yl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine;4-[7-(azidomethyl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine with MolForge

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Related Compounds

US9266891, III-19
CID 90161075
{4-[(S)-2-(4-Fluoro-phenyl)-5-(4-methyl-piperazin-1-yl)-imidazo[4,5-b]pyridin-1-yl]-pyrimidin-2-yl}-(1-phenyl-ethyl)-amine
CID 9957918
4-(7-((dimethylamino)methyl)-2-(4-fluorophenyl)H-imidazo[1,2-a]pyridin-3-yl)-N-((S)-1-phenylethyl)pyrimidin-2-amine
CID 10162057
{4-[7-Dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}-(3-methylbenzyl)amine
CID 24744271
{4-[7-Dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}pyridin-2-ylamine
CID 24745530
{4-[7-Dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}-(2-methoxyethyl)amine
CID 24746218
{4-[7-Dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}-(3-methoxypropyl)amine
CID 24746385
Cyclohexyl-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amine
CID 24746541
4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-[(1R)-1-phenylethyl]pyrimidin-2-amine
CID 44419886
4-[2-(4-fluorophenyl)-7-[(propan-2-ylamino)methyl]imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 44431980
4-[7-[[ethyl(methyl)amino]methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 44431981
4-[2-(4-fluorophenyl)-7-[[methyl(propan-2-yl)amino]methyl]imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 44431982

Frequently Asked Questions

What is the IUPAC name of 7-(azidomethyl)-3-(2-propan-2-yloxypyrimidin-4-yl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine;4-[7-(azidomethyl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
The IUPAC name of 7-(azidomethyl)-3-(2-propan-2-yloxypyrimidin-4-yl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine;4-[7-(azidomethyl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine (CID 158439384) is 7-(azidomethyl)-3-(2-propan-2-yloxypyrimidin-4-yl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine;4-[7-(azidomethyl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine.
What is the SMILES notation for 7-(azidomethyl)-3-(2-propan-2-yloxypyrimidin-4-yl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine;4-[7-(azidomethyl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
The canonical SMILES for 7-(azidomethyl)-3-(2-propan-2-yloxypyrimidin-4-yl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine;4-[7-(azidomethyl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine is CC(C)Oc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc3cc(CN=[N+]=[N-])ccn23)n1.C[C@H](Nc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc3cc(CN=[N+]=[N-])ccn23)n1)c1ccccc1.
What is the InChIKey of 7-(azidomethyl)-3-(2-propan-2-yloxypyrimidin-4-yl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine;4-[7-(azidomethyl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
The InChIKey is HCPWIGKZYDJQRP-LMOVPXPDSA-N. The full InChI is InChI=1S/C27H21F3N8.C22H18F3N7O/c1-17(19-6-3-2-4-7-19)34-26-32-12-10-22(35-26)25-24(20-8-5-9-21(15-20)27(28,29)30)36-23-14-18(16-33-37-31)11-13-38(23)25;1-13(2)33-21-27-8-6-17(29-21)20-19(15-4-3-5-16(11-15)22(23,24)25)30-18-10-14(12-28-31-26)7-9-32(18)20/h2-15,17H,16H2,1H3,(H,32,34,35);3-11,13H,12H2,1-2H3/t17-;/m0./s1.
What are the key properties of 7-(azidomethyl)-3-(2-propan-2-yloxypyrimidin-4-yl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine;4-[7-(azidomethyl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine?
7-(azidomethyl)-3-(2-propan-2-yloxypyrimidin-4-yl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine;4-[7-(azidomethyl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine has a molecular weight of 967.94 g/mol, XLogP of 13.54, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(azidomethyl)-3-(2-propan-2-yloxypyrimidin-4-yl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine;4-[7-(azidomethyl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine is sourced from PubChem (CID 158439384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).