2-[5-fluoro-2-[4-[4-[(5-fluoro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]-4-imidazo[1,2-a]pyridin-3-yl-2-(2-methoxy-4-pyrrolidin-1-ylanilino)pyrimidin-1-yl]ethanol

C46H47F2N13O3 — CID 91124462

IUPAC2-[5-fluoro-2-[4-[4-[(5-fluoro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]-4-imidazo[1,2-a]pyridin-3-yl-2-(2-methoxy-4-pyrrolidin-1-ylanilino)pyrimidin-1-yl]ethanol
SMILESCOc1cc(N2CCN(C3(Nc4ccc(N5CCCC5)cc4OC)N=C(c4cnc5ccccn45)C(F)=CN3CCO)CC2)ccc1Nc1ncc(F)c(-c2cnc3ccccn23)n1
InChIInChI=1S/C46H47F2N13O3/c1-63-39-25-32(11-13-35(39)52-45-51-27-33(47)43(53-45)37-28-49-41-9-3-5-17-60(37)41)57-19-21-58(22-20-57)46(54-36-14-12-31(26-40(36)64-2)56-15-7-8-16-56)55-44(34(48)30-59(46)23-24-62)38-29-50-42-10-4-6-18-61(38)42/h3-6,9-14,17-18,25-30,54,62H,7-8,15-16,19-24H2,1-2H3,(H,51,52,53)
InChIKeySOLPHYZZGICHNU-UHFFFAOYSA-N
MW867.97 g/mol
LogP6.39
Rot. Bonds13

About 2-[5-fluoro-2-[4-[4-[(5-fluoro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]-4-imidazo[1,2-a]pyridin-3-yl-2-(2-methoxy-4-pyrrolidin-1-ylanilino)pyrimidin-1-yl]ethanol

2-[5-fluoro-2-[4-[4-[(5-fluoro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]-4-imidazo[1,2-a]pyridin-3-yl-2-(2-methoxy-4-pyrrolidin-1-ylanilino)pyrimidin-1-yl]ethanol (PubChem CID 91124462) has the molecular formula C46H47F2N13O3 and a molecular weight of 867.97 g/mol. Its IUPAC name is 2-[5-fluoro-2-[4-[4-[(5-fluoro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]-4-imidazo[1,2-a]pyridin-3-yl-2-(2-methoxy-4-pyrrolidin-1-ylanilino)pyrimidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[5-fluoro-2-[4-[4-[(5-fluoro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]-4-imidazo[1,2-a]pyridin-3-yl-2-(2-methoxy-4-pyrrolidin-1-ylanilino)pyrimidin-1-yl]ethanol
PubChem CID91124462
Molecular FormulaC46H47F2N13O3
Molecular Weight867.97 g/mol
Exact Mass867.39
IUPAC Name2-[5-fluoro-2-[4-[4-[(5-fluoro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]-4-imidazo[1,2-a]pyridin-3-yl-2-(2-methoxy-4-pyrrolidin-1-ylanilino)pyrimidin-1-yl]ethanol
SMILESCOc1cc(N2CCN(C3(Nc4ccc(N5CCCC5)cc4OC)N=C(c4cnc5ccccn45)C(F)=CN3CCO)CC2)ccc1Nc1ncc(F)c(-c2cnc3ccccn23)n1
InChIInChI=1S/C46H47F2N13O3/c1-63-39-25-32(11-13-35(39)52-45-51-27-33(47)43(53-45)37-28-49-41-9-3-5-17-60(37)41)57-19-21-58(22-20-57)46(54-36-14-12-31(26-40(36)64-2)56-15-7-8-16-56)55-44(34(48)30-59(46)23-24-62)38-29-50-42-10-4-6-18-61(38)42/h3-6,9-14,17-18,25-30,54,62H,7-8,15-16,19-24H2,1-2H3,(H,51,52,53)
InChIKeySOLPHYZZGICHNU-UHFFFAOYSA-N
XLogP6.39
TPSA148.45 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.97
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze 2-[5-fluoro-2-[4-[4-[(5-fluoro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]-4-imidazo[1,2-a]pyridin-3-yl-2-(2-methoxy-4-pyrrolidin-1-ylanilino)pyrimidin-1-yl]ethanol with MolForge

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Related Compounds

5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 45380693
2-[4-[4-[(5-Chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]ethanol
CID 45380694
4-(4-(5-Chloro-4-(imidazo[1,2-a]pyridin-3-yl)pyrimidin-2-ylamino)-3-methoxyphenyl)piperazine-1-carboxamide
CID 45381640
5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-(2-methoxy-4-piperazin-1-yl-phenyl)pyrimidin-2-amine
CID 45381801
3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(5-fluoro-6-methoxy-3-pyridinyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]imidazo[1,2-a]pyridin-2-amine
CID 49835172
1-[4-[4-[(4-Imidazo[1,2-a]pyridin-3-yl-5-methylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 56659844
1-[4-[4-[[5-Chloro-4-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 56659845
1-[4-[4-[[5-Chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 56663313
1-[4-[4-[[5-Chloro-4-[6-(dimethylamino)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 56663315
1-(4-(4-(5-Chloro-4-(imidazo[1,2-a]pyridin-3-yl)pyrimidin-2-ylamino)-3-methoxyphenyl)piperazin-1-yl)-2-hydroxyethanone
CID 56667011
N-(4-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-2-methoxyphenyl)-5-chloro-4-(imidazo[1,2-a]pyridin-3-yl)pyrimidin-2-amine
CID 56670458
N-(4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)-2-methoxyphenyl)-5-chloro-4-(imidazo[1,2-a]pyridin-3-yl)pyrimidin-2-amine
CID 56670459

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-[4-[4-[(5-fluoro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]-4-imidazo[1,2-a]pyridin-3-yl-2-(2-methoxy-4-pyrrolidin-1-ylanilino)pyrimidin-1-yl]ethanol?
The IUPAC name of 2-[5-fluoro-2-[4-[4-[(5-fluoro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]-4-imidazo[1,2-a]pyridin-3-yl-2-(2-methoxy-4-pyrrolidin-1-ylanilino)pyrimidin-1-yl]ethanol (CID 91124462) is 2-[5-fluoro-2-[4-[4-[(5-fluoro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]-4-imidazo[1,2-a]pyridin-3-yl-2-(2-methoxy-4-pyrrolidin-1-ylanilino)pyrimidin-1-yl]ethanol.
What is the SMILES notation for 2-[5-fluoro-2-[4-[4-[(5-fluoro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]-4-imidazo[1,2-a]pyridin-3-yl-2-(2-methoxy-4-pyrrolidin-1-ylanilino)pyrimidin-1-yl]ethanol?
The canonical SMILES for 2-[5-fluoro-2-[4-[4-[(5-fluoro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]-4-imidazo[1,2-a]pyridin-3-yl-2-(2-methoxy-4-pyrrolidin-1-ylanilino)pyrimidin-1-yl]ethanol is COc1cc(N2CCN(C3(Nc4ccc(N5CCCC5)cc4OC)N=C(c4cnc5ccccn45)C(F)=CN3CCO)CC2)ccc1Nc1ncc(F)c(-c2cnc3ccccn23)n1.
What is the InChIKey of 2-[5-fluoro-2-[4-[4-[(5-fluoro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]-4-imidazo[1,2-a]pyridin-3-yl-2-(2-methoxy-4-pyrrolidin-1-ylanilino)pyrimidin-1-yl]ethanol?
The InChIKey is SOLPHYZZGICHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H47F2N13O3/c1-63-39-25-32(11-13-35(39)52-45-51-27-33(47)43(53-45)37-28-49-41-9-3-5-17-60(37)41)57-19-21-58(22-20-57)46(54-36-14-12-31(26-40(36)64-2)56-15-7-8-16-56)55-44(34(48)30-59(46)23-24-62)38-29-50-42-10-4-6-18-61(38)42/h3-6,9-14,17-18,25-30,54,62H,7-8,15-16,19-24H2,1-2H3,(H,51,52,53).
What are the key properties of 2-[5-fluoro-2-[4-[4-[(5-fluoro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]-4-imidazo[1,2-a]pyridin-3-yl-2-(2-methoxy-4-pyrrolidin-1-ylanilino)pyrimidin-1-yl]ethanol?
2-[5-fluoro-2-[4-[4-[(5-fluoro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]-4-imidazo[1,2-a]pyridin-3-yl-2-(2-methoxy-4-pyrrolidin-1-ylanilino)pyrimidin-1-yl]ethanol has a molecular weight of 867.97 g/mol, XLogP of 6.39, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-[4-[4-[(5-fluoro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]-4-imidazo[1,2-a]pyridin-3-yl-2-(2-methoxy-4-pyrrolidin-1-ylanilino)pyrimidin-1-yl]ethanol is sourced from PubChem (CID 91124462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).