N-(2-chloro-6-methylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2,6-dimethylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2,6-dimethylphenyl)-2-[[2-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;bis(N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide)

C124H140ClN37O12S5 — CID 158808900

About N-(2-chloro-6-methylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2,6-dimethylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2,6-dimethylphenyl)-2-[[2-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;bis(N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide)

N-(2-chloro-6-methylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2,6-dimethylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2,6-dimethylphenyl)-2-[[2-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;bis(N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide) (PubChem CID 158808900) has the molecular formula C124H140ClN37O12S5 and a molecular weight of 2536.52 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2,6-dimethylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2,6-dimethylphenyl)-2-[[2-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;bis(N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide).

Molecular Properties

• Compound Name: N-(2-chloro-6-methylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2,6-dimethylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2,6-dimethylphenyl)-2-[[2-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;bis(N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide)
• PubChem CID: 158808900
• Molecular Formula: C124H140ClN37O12S5
• Molecular Weight: 2536.52 g/mol
• Exact Mass: 2533.98
• IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2,6-dimethylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2,6-dimethylphenyl)-2-[[2-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;bis(N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide)
• SMILES: C=CC(=O)N1CC[C@@H](Nc2nccc(Nc3ncc(C(=O)Nc4c(C)cccc4C)s3)n2)C1.C=CC(=O)N1CC[C@H](Nc2nc(CN3CCOCC3)cc(Nc3ncc(C(=O)Nc4c(C)cccc4C)s3)n2)C1.C=CC(=O)N1CC[C@H](Nc2nc(CN3CCOCC3)cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)n2)C1.C=CC(=O)N1CC[C@H](Nc2nccc(Nc3ncc(C(=O)Nc4c(C)cccc4C)s3)n2)C1.C=CC(=O)N1CC[C@H](Nc2nccc(Nc3ncc(C(=O)Nc4c(C)cccc4C)s3)n2)C1
• InChI: InChI=1S/C28H34N8O3S.C27H31ClN8O3S.3C23H25N7O2S/c1-4-24(37)36-9-8-20(17-36)30-27-31-21(16-35-10-12-39-13-11-35)14-23(32-27)33-28-29-15-22(40-28)26(38)34-25-18(2)6-5-7-19(25)3;1-3-23(37)36-8-7-18(16-36)30-26-31-19(15-35-9-11-39-12-10-35)13-22(32-26)33-27-29-14-21(40-27)25(38)34-24-17(2)5-4-6-20(24)28;3*1-4-19(31)30-11-9-16(13-30)26-22-24-10-8-18(27-22)28-23-25-12-17(33-23)21(32)29-20-14(2)6-5-7-15(20)3/h4-7,14-15,20H,1,8-13,16-17H2,2-3H3,(H,34,38)(H2,29,30,31,32,33);3-6,13-14,18H,1,7-12,15-16H2,2H3,(H,34,38)(H2,29,30,31,32,33);3*4-8,10,12,16H,1,9,11,13H2,2-3H3,(H,29,32)(H2,24,25,26,27,28)/t20-;18-;3*16-/m00100/s1
• InChIKey: IUKSJCKGFDOMPB-IPBKGYNGSA-N
• XLogP: 18.73
• TPSA: 585.64 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 44
• Rotatable Bonds: 39
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2536.52
LogP ≤ 5	18.73
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2,6-dimethylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2,6-dimethylphenyl)-2-[[2-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;bis(N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide)?

The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2,6-dimethylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2,6-dimethylphenyl)-2-[[2-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;bis(N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide) (CID 158808900) is N-(2-chloro-6-methylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2,6-dimethylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2,6-dimethylphenyl)-2-[[2-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;bis(N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide).

What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2,6-dimethylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2,6-dimethylphenyl)-2-[[2-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;bis(N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide)?

The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2,6-dimethylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2,6-dimethylphenyl)-2-[[2-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;bis(N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide) is C=CC(=O)N1CC[C@@H](Nc2nccc(Nc3ncc(C(=O)Nc4c(C)cccc4C)s3)n2)C1.C=CC(=O)N1CC[C@H](Nc2nc(CN3CCOCC3)cc(Nc3ncc(C(=O)Nc4c(C)cccc4C)s3)n2)C1.C=CC(=O)N1CC[C@H](Nc2nc(CN3CCOCC3)cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)n2)C1.C=CC(=O)N1CC[C@H](Nc2nccc(Nc3ncc(C(=O)Nc4c(C)cccc4C)s3)n2)C1.C=CC(=O)N1CC[C@H](Nc2nccc(Nc3ncc(C(=O)Nc4c(C)cccc4C)s3)n2)C1.

What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2,6-dimethylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2,6-dimethylphenyl)-2-[[2-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;bis(N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide)?

The InChIKey is IUKSJCKGFDOMPB-IPBKGYNGSA-N. The full InChI is InChI=1S/C28H34N8O3S.C27H31ClN8O3S.3C23H25N7O2S/c1-4-24(37)36-9-8-20(17-36)30-27-31-21(16-35-10-12-39-13-11-35)14-23(32-27)33-28-29-15-22(40-28)26(38)34-25-18(2)6-5-7-19(25)3;1-3-23(37)36-8-7-18(16-36)30-26-31-19(15-35-9-11-39-12-10-35)13-22(32-26)33-27-29-14-21(40-27)25(38)34-24-17(2)5-4-6-20(24)28;3*1-4-19(31)30-11-9-16(13-30)26-22-24-10-8-18(27-22)28-23-25-12-17(33-23)21(32)29-20-14(2)6-5-7-15(20)3/h4-7,14-15,20H,1,8-13,16-17H2,2-3H3,(H,34,38)(H2,29,30,31,32,33);3-6,13-14,18H,1,7-12,15-16H2,2H3,(H,34,38)(H2,29,30,31,32,33);3*4-8,10,12,16H,1,9,11,13H2,2-3H3,(H,29,32)(H2,24,25,26,27,28)/t20-;18-;3*16-/m00100/s1.

What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2,6-dimethylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2,6-dimethylphenyl)-2-[[2-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;bis(N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide)?

N-(2-chloro-6-methylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2,6-dimethylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2,6-dimethylphenyl)-2-[[2-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;bis(N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide) has a molecular weight of 2536.52 g/mol, XLogP of 18.73, 39 rotatable bonds, 15 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-methylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2,6-dimethylphenyl)-2-[[6-(morpholin-4-ylmethyl)-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2,6-dimethylphenyl)-2-[[2-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;bis(N-(2,6-dimethylphenyl)-2-[[2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide) is sourced from PubChem (CID 158808900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).