N-(2-chloro-6-methylphenyl)-2-[[2-[(1-prop-2-enoylazepan-3-yl)amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[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-enoylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

C75H84Cl2N22O7S3 — CID 159389460

About N-(2-chloro-6-methylphenyl)-2-[[2-[(1-prop-2-enoylazepan-3-yl)amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[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-enoylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[2-[(1-prop-2-enoylazepan-3-yl)amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[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-enoylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 159389460) has the molecular formula C75H84Cl2N22O7S3 and a molecular weight of 1572.75 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[2-[(1-prop-2-enoylazepan-3-yl)amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[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-enoylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-6-methylphenyl)-2-[[2-[(1-prop-2-enoylazepan-3-yl)amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[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-enoylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 159389460
• Molecular Formula: C75H84Cl2N22O7S3
• Molecular Weight: 1572.75 g/mol
• Exact Mass: 1570.54
• IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[2-[(1-prop-2-enoylazepan-3-yl)amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[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-enoylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• SMILES: C=CC(=O)N1CCCCC(Nc2nccc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)n2)C1.C=CC(=O)N1CCC[C@H](Nc2nc(CN3CCOCC3)cc(Nc3ncc(C(=O)Nc4c(C)cccc4C)s3)n2)C1.C=CC(=O)N1CC[C@H](Nc2nccc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)n2)C1
• InChI: InChI=1S/C29H36N8O3S.C24H26ClN7O2S.C22H22ClN7O2S/c1-4-25(38)37-10-6-9-21(18-37)31-28-32-22(17-36-11-13-40-14-12-36)15-24(33-28)34-29-30-16-23(41-29)27(39)35-26-19(2)7-5-8-20(26)3;1-3-20(33)32-12-5-4-8-16(14-32)28-23-26-11-10-19(29-23)30-24-27-13-18(35-24)22(34)31-21-15(2)7-6-9-17(21)25;1-3-18(31)30-10-8-14(12-30)26-21-24-9-7-17(27-21)28-22-25-11-16(33-22)20(32)29-19-13(2)5-4-6-15(19)23/h4-5,7-8,15-16,21H,1,6,9-14,17-18H2,2-3H3,(H,35,39)(H2,30,31,32,33,34);3,6-7,9-11,13,16H,1,4-5,8,12,14H2,2H3,(H,31,34)(H2,26,27,28,29,30);3-7,9,11,14H,1,8,10,12H2,2H3,(H,29,32)(H2,24,25,26,27,28)/t21-;;14-/m0.0/s1
• InChIKey: LLXSEEUJZYHOPL-PPYAYRDNSA-N
• XLogP: 12.93
• TPSA: 348.89 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1572.75
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

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-[[2-[(1-prop-2-enoylazepan-3-yl)amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[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-enoylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[2-[(1-prop-2-enoylazepan-3-yl)amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[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-enoylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 159389460) is N-(2-chloro-6-methylphenyl)-2-[[2-[(1-prop-2-enoylazepan-3-yl)amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[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-enoylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[2-[(1-prop-2-enoylazepan-3-yl)amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[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-enoylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[2-[(1-prop-2-enoylazepan-3-yl)amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[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-enoylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is C=CC(=O)N1CCCCC(Nc2nccc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)n2)C1.C=CC(=O)N1CCC[C@H](Nc2nc(CN3CCOCC3)cc(Nc3ncc(C(=O)Nc4c(C)cccc4C)s3)n2)C1.C=CC(=O)N1CC[C@H](Nc2nccc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)n2)C1.

What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[2-[(1-prop-2-enoylazepan-3-yl)amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[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-enoylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The InChIKey is LLXSEEUJZYHOPL-PPYAYRDNSA-N. The full InChI is InChI=1S/C29H36N8O3S.C24H26ClN7O2S.C22H22ClN7O2S/c1-4-25(38)37-10-6-9-21(18-37)31-28-32-22(17-36-11-13-40-14-12-36)15-24(33-28)34-29-30-16-23(41-29)27(39)35-26-19(2)7-5-8-20(26)3;1-3-20(33)32-12-5-4-8-16(14-32)28-23-26-11-10-19(29-23)30-24-27-13-18(35-24)22(34)31-21-15(2)7-6-9-17(21)25;1-3-18(31)30-10-8-14(12-30)26-21-24-9-7-17(27-21)28-22-25-11-16(33-22)20(32)29-19-13(2)5-4-6-15(19)23/h4-5,7-8,15-16,21H,1,6,9-14,17-18H2,2-3H3,(H,35,39)(H2,30,31,32,33,34);3,6-7,9-11,13,16H,1,4-5,8,12,14H2,2H3,(H,31,34)(H2,26,27,28,29,30);3-7,9,11,14H,1,8,10,12H2,2H3,(H,29,32)(H2,24,25,26,27,28)/t21-;;14-/m0.0/s1.

What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[2-[(1-prop-2-enoylazepan-3-yl)amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[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-enoylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

N-(2-chloro-6-methylphenyl)-2-[[2-[(1-prop-2-enoylazepan-3-yl)amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[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-enoylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 1572.75 g/mol, XLogP of 12.93, 23 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-methylphenyl)-2-[[2-[(1-prop-2-enoylazepan-3-yl)amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[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-enoylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 159389460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).