2-[[2-ethyl-6-[2-[4-[(1R,3S)-3-hydroxycyclopentanecarbonyl]piperazin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-6-(2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C72H77F2N19O7S2 — CID 165033327

IUPAC2-[[2-ethyl-6-[2-[4-[(1R,3S)-3-hydroxycyclopentanecarbonyl]piperazin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-6-(2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@@H]1C(=O)O.CCc1nc2ccc(-c3cnc(N4CCN(C(=O)[C@@H]5CC[C@H](O)C5)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.CCc1nc2ccc(-c3cnc(N4CCNCC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C34H34FN9O2S.C28H26FN9S.C10H17NO5/c1-3-27-31(41(2)34-40-30(28(17-36)47-34)21-4-8-25(35)9-5-21)44-20-23(7-11-29(44)39-27)24-18-37-33(38-19-24)43-14-12-42(13-15-43)32(46)22-6-10-26(45)16-22;1-3-22-26(36(2)28-35-25(23(14-30)39-28)18-4-7-21(29)8-5-18)38-17-19(6-9-24(38)34-22)20-15-32-27(33-16-20)37-12-10-31-11-13-37;1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14/h4-5,7-9,11,18-20,22,26,45H,3,6,10,12-16H2,1-2H3;4-9,15-17,31H,3,10-13H2,1-2H3;6-7,12H,4-5H2,1-3H3,(H,13,14)/t22-,26+;;6-,7-/m1.1/s1
InChIKeyMZRLTPNKZSIPSF-IQPATDBXSA-N
MW1422.66 g/mol
LogP10.17
Rot. Bonds14

About 2-[[2-ethyl-6-[2-[4-[(1R,3S)-3-hydroxycyclopentanecarbonyl]piperazin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-6-(2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

2-[[2-ethyl-6-[2-[4-[(1R,3S)-3-hydroxycyclopentanecarbonyl]piperazin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-6-(2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 165033327) has the molecular formula C72H77F2N19O7S2 and a molecular weight of 1422.66 g/mol. Its IUPAC name is 2-[[2-ethyl-6-[2-[4-[(1R,3S)-3-hydroxycyclopentanecarbonyl]piperazin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-6-(2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-[[2-ethyl-6-[2-[4-[(1R,3S)-3-hydroxycyclopentanecarbonyl]piperazin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-6-(2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID165033327
Molecular FormulaC72H77F2N19O7S2
Molecular Weight1422.66 g/mol
Exact Mass1421.57
IUPAC Name2-[[2-ethyl-6-[2-[4-[(1R,3S)-3-hydroxycyclopentanecarbonyl]piperazin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-6-(2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@@H]1C(=O)O.CCc1nc2ccc(-c3cnc(N4CCN(C(=O)[C@@H]5CC[C@H](O)C5)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.CCc1nc2ccc(-c3cnc(N4CCNCC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C34H34FN9O2S.C28H26FN9S.C10H17NO5/c1-3-27-31(41(2)34-40-30(28(17-36)47-34)21-4-8-25(35)9-5-21)44-20-23(7-11-29(44)39-27)24-18-37-33(38-19-24)43-14-12-42(13-15-43)32(46)22-6-10-26(45)16-22;1-3-22-26(36(2)28-35-25(23(14-30)39-28)18-4-7-21(29)8-5-18)38-17-19(6-9-24(38)34-22)20-15-32-27(33-16-20)37-12-10-31-11-13-37;1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14/h4-5,7-9,11,18-20,22,26,45H,3,6,10,12-16H2,1-2H3;4-9,15-17,31H,3,10-13H2,1-2H3;6-7,12H,4-5H2,1-3H3,(H,13,14)/t22-,26+;;6-,7-/m1.1/s1
InChIKeyMZRLTPNKZSIPSF-IQPATDBXSA-N
XLogP10.17
TPSA312.12 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds14
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001422.66
LogP ≤ 510.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Analyze 2-[[2-ethyl-6-[2-[4-[(1R,3S)-3-hydroxycyclopentanecarbonyl]piperazin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-6-(2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-6-[2-[4-[(1R,3S)-3-hydroxycyclopentanecarbonyl]piperazin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-6-(2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-[[2-ethyl-6-[2-[4-[(1R,3S)-3-hydroxycyclopentanecarbonyl]piperazin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-6-(2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 165033327) is 2-[[2-ethyl-6-[2-[4-[(1R,3S)-3-hydroxycyclopentanecarbonyl]piperazin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-6-(2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-[[2-ethyl-6-[2-[4-[(1R,3S)-3-hydroxycyclopentanecarbonyl]piperazin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-6-(2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-[[2-ethyl-6-[2-[4-[(1R,3S)-3-hydroxycyclopentanecarbonyl]piperazin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-6-(2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](O)C[C@@H]1C(=O)O.CCc1nc2ccc(-c3cnc(N4CCN(C(=O)[C@@H]5CC[C@H](O)C5)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.CCc1nc2ccc(-c3cnc(N4CCNCC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.
What is the InChIKey of 2-[[2-ethyl-6-[2-[4-[(1R,3S)-3-hydroxycyclopentanecarbonyl]piperazin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-6-(2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MZRLTPNKZSIPSF-IQPATDBXSA-N. The full InChI is InChI=1S/C34H34FN9O2S.C28H26FN9S.C10H17NO5/c1-3-27-31(41(2)34-40-30(28(17-36)47-34)21-4-8-25(35)9-5-21)44-20-23(7-11-29(44)39-27)24-18-37-33(38-19-24)43-14-12-42(13-15-43)32(46)22-6-10-26(45)16-22;1-3-22-26(36(2)28-35-25(23(14-30)39-28)18-4-7-21(29)8-5-18)38-17-19(6-9-24(38)34-22)20-15-32-27(33-16-20)37-12-10-31-11-13-37;1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14/h4-5,7-9,11,18-20,22,26,45H,3,6,10,12-16H2,1-2H3;4-9,15-17,31H,3,10-13H2,1-2H3;6-7,12H,4-5H2,1-3H3,(H,13,14)/t22-,26+;;6-,7-/m1.1/s1.
What are the key properties of 2-[[2-ethyl-6-[2-[4-[(1R,3S)-3-hydroxycyclopentanecarbonyl]piperazin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-6-(2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
2-[[2-ethyl-6-[2-[4-[(1R,3S)-3-hydroxycyclopentanecarbonyl]piperazin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-6-(2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 1422.66 g/mol, XLogP of 10.17, 14 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-ethyl-6-[2-[4-[(1R,3S)-3-hydroxycyclopentanecarbonyl]piperazin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;2-[[2-ethyl-6-(2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;(2R,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 165033327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).