tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;2-chloro-6-(morpholin-4-ylmethyl)pyrimidin-4-amine;2-[[2-chloro-6-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]-N-(2,6-dimethylphenyl)-1,3-thiazole-5-carboxamide;2-[[2-chloro-6-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylic acid;2,6-dimethylaniline;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;methyl 2-chloro-1,3-thiazole-5-carboxylate;prop-2-enoyl chloride

C96H120Cl5N27O14S4 — CID 158701660

About tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;2-chloro-6-(morpholin-4-ylmethyl)pyrimidin-4-amine;2-[[2-chloro-6-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]-N-(2,6-dimethylphenyl)-1,3-thiazole-5-carboxamide;2-[[2-chloro-6-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylic acid;2,6-dimethylaniline;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;methyl 2-chloro-1,3-thiazole-5-carboxylate;prop-2-enoyl chloride

tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;2-chloro-6-(morpholin-4-ylmethyl)pyrimidin-4-amine;2-[[2-chloro-6-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]-N-(2,6-dimethylphenyl)-1,3-thiazole-5-carboxamide;2-[[2-chloro-6-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylic acid;2,6-dimethylaniline;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;methyl 2-chloro-1,3-thiazole-5-carboxylate;prop-2-enoyl chloride (PubChem CID 158701660) has the molecular formula C96H120Cl5N27O14S4 and a molecular weight of 2181.72 g/mol. Its IUPAC name is tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;2-chloro-6-(morpholin-4-ylmethyl)pyrimidin-4-amine;2-[[2-chloro-6-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]-N-(2,6-dimethylphenyl)-1,3-thiazole-5-carboxamide;2-[[2-chloro-6-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylic acid;2,6-dimethylaniline;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;methyl 2-chloro-1,3-thiazole-5-carboxylate;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;2-chloro-6-(morpholin-4-ylmethyl)pyrimidin-4-amine;2-[[2-chloro-6-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]-N-(2,6-dimethylphenyl)-1,3-thiazole-5-carboxamide;2-[[2-chloro-6-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylic acid;2,6-dimethylaniline;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;methyl 2-chloro-1,3-thiazole-5-carboxylate;prop-2-enoyl chloride
• PubChem CID: 158701660
• Molecular Formula: C96H120Cl5N27O14S4
• Molecular Weight: 2181.72 g/mol
• Exact Mass: 2177.68
• IUPAC Name: tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;2-chloro-6-(morpholin-4-ylmethyl)pyrimidin-4-amine;2-[[2-chloro-6-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]-N-(2,6-dimethylphenyl)-1,3-thiazole-5-carboxamide;2-[[2-chloro-6-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylic acid;2,6-dimethylaniline;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;methyl 2-chloro-1,3-thiazole-5-carboxylate;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cl.C=CC(=O)N1CC[C@H](Nc2nc(CN3CCOCC3)cc(Nc3ncc(C(=O)Nc4c(C)cccc4C)s3)n2)C1.CC(C)(C)OC(=O)N1CC[C@H](N)C1.COC(=O)c1cnc(Cl)s1.Cc1cccc(C)c1N.Cc1cccc(C)c1NC(=O)c1cnc(Nc2cc(CN3CCOCC3)nc(Cl)n2)s1.Nc1cc(CN2CCOCC2)nc(Cl)n1.O=C(O)c1cnc(Nc2cc(CN3CCOCC3)nc(Cl)n2)s1
• InChI: InChI=1S/C28H34N8O3S.C21H23ClN6O2S.C13H14ClN5O3S.C9H13ClN4O.C9H18N2O2.C8H11N.C5H4ClNO2S.C3H3ClO/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;1-13-4-3-5-14(2)18(13)27-19(29)16-11-23-21(31-16)26-17-10-15(24-20(22)25-17)12-28-6-8-30-9-7-28;14-12-16-8(7-19-1-3-22-4-2-19)5-10(17-12)18-13-15-6-9(23-13)11(20)21;10-9-12-7(5-8(11)13-9)6-14-1-3-15-4-2-14;1-9(2,3)13-8(12)11-5-4-7(10)6-11;1-6-4-3-5-7(2)8(6)9;1-9-4(8)3-2-7-5(6)10-3;1-2-3(4)5/h4-7,14-15,20H,1,8-13,16-17H2,2-3H3,(H,34,38)(H2,29,30,31,32,33);3-5,10-11H,6-9,12H2,1-2H3,(H,27,29)(H,23,24,25,26);5-6H,1-4,7H2,(H,20,21)(H,15,16,17,18);5H,1-4,6H2,(H2,11,12,13);7H,4-6,10H2,1-3H3;3-5H,9H2,1-2H3;2H,1H3;2H,1H2/t20-;;;;7-;;;/m0...0.../s1
• InChIKey: IHPRDVRPNWVUOZ-WULCVJHBSA-N
• XLogP: 15.37
• TPSA: 519.46 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 40
• Rotatable Bonds: 24
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2181.72
LogP ≤ 5	15.37
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;2-chloro-6-(morpholin-4-ylmethyl)pyrimidin-4-amine;2-[[2-chloro-6-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]-N-(2,6-dimethylphenyl)-1,3-thiazole-5-carboxamide;2-[[2-chloro-6-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylic acid;2,6-dimethylaniline;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;methyl 2-chloro-1,3-thiazole-5-carboxylate;prop-2-enoyl chloride?

The IUPAC name of tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;2-chloro-6-(morpholin-4-ylmethyl)pyrimidin-4-amine;2-[[2-chloro-6-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]-N-(2,6-dimethylphenyl)-1,3-thiazole-5-carboxamide;2-[[2-chloro-6-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylic acid;2,6-dimethylaniline;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;methyl 2-chloro-1,3-thiazole-5-carboxylate;prop-2-enoyl chloride (CID 158701660) is tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;2-chloro-6-(morpholin-4-ylmethyl)pyrimidin-4-amine;2-[[2-chloro-6-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]-N-(2,6-dimethylphenyl)-1,3-thiazole-5-carboxamide;2-[[2-chloro-6-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylic acid;2,6-dimethylaniline;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;methyl 2-chloro-1,3-thiazole-5-carboxylate;prop-2-enoyl chloride.

What is the SMILES notation for tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;2-chloro-6-(morpholin-4-ylmethyl)pyrimidin-4-amine;2-[[2-chloro-6-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]-N-(2,6-dimethylphenyl)-1,3-thiazole-5-carboxamide;2-[[2-chloro-6-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylic acid;2,6-dimethylaniline;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;methyl 2-chloro-1,3-thiazole-5-carboxylate;prop-2-enoyl chloride?

The canonical SMILES for tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;2-chloro-6-(morpholin-4-ylmethyl)pyrimidin-4-amine;2-[[2-chloro-6-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]-N-(2,6-dimethylphenyl)-1,3-thiazole-5-carboxamide;2-[[2-chloro-6-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylic acid;2,6-dimethylaniline;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;methyl 2-chloro-1,3-thiazole-5-carboxylate;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)N1CC[C@H](Nc2nc(CN3CCOCC3)cc(Nc3ncc(C(=O)Nc4c(C)cccc4C)s3)n2)C1.CC(C)(C)OC(=O)N1CC[C@H](N)C1.COC(=O)c1cnc(Cl)s1.Cc1cccc(C)c1N.Cc1cccc(C)c1NC(=O)c1cnc(Nc2cc(CN3CCOCC3)nc(Cl)n2)s1.Nc1cc(CN2CCOCC2)nc(Cl)n1.O=C(O)c1cnc(Nc2cc(CN3CCOCC3)nc(Cl)n2)s1.

What is the InChIKey of tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;2-chloro-6-(morpholin-4-ylmethyl)pyrimidin-4-amine;2-[[2-chloro-6-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]-N-(2,6-dimethylphenyl)-1,3-thiazole-5-carboxamide;2-[[2-chloro-6-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylic acid;2,6-dimethylaniline;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;methyl 2-chloro-1,3-thiazole-5-carboxylate;prop-2-enoyl chloride?

The InChIKey is IHPRDVRPNWVUOZ-WULCVJHBSA-N. The full InChI is InChI=1S/C28H34N8O3S.C21H23ClN6O2S.C13H14ClN5O3S.C9H13ClN4O.C9H18N2O2.C8H11N.C5H4ClNO2S.C3H3ClO/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;1-13-4-3-5-14(2)18(13)27-19(29)16-11-23-21(31-16)26-17-10-15(24-20(22)25-17)12-28-6-8-30-9-7-28;14-12-16-8(7-19-1-3-22-4-2-19)5-10(17-12)18-13-15-6-9(23-13)11(20)21;10-9-12-7(5-8(11)13-9)6-14-1-3-15-4-2-14;1-9(2,3)13-8(12)11-5-4-7(10)6-11;1-6-4-3-5-7(2)8(6)9;1-9-4(8)3-2-7-5(6)10-3;1-2-3(4)5/h4-7,14-15,20H,1,8-13,16-17H2,2-3H3,(H,34,38)(H2,29,30,31,32,33);3-5,10-11H,6-9,12H2,1-2H3,(H,27,29)(H,23,24,25,26);5-6H,1-4,7H2,(H,20,21)(H,15,16,17,18);5H,1-4,6H2,(H2,11,12,13);7H,4-6,10H2,1-3H3;3-5H,9H2,1-2H3;2H,1H3;2H,1H2/t20-;;;;7-;;;/m0...0.../s1.

What are the key properties of tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;2-chloro-6-(morpholin-4-ylmethyl)pyrimidin-4-amine;2-[[2-chloro-6-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]-N-(2,6-dimethylphenyl)-1,3-thiazole-5-carboxamide;2-[[2-chloro-6-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylic acid;2,6-dimethylaniline;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;methyl 2-chloro-1,3-thiazole-5-carboxylate;prop-2-enoyl chloride?

tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;2-chloro-6-(morpholin-4-ylmethyl)pyrimidin-4-amine;2-[[2-chloro-6-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]-N-(2,6-dimethylphenyl)-1,3-thiazole-5-carboxamide;2-[[2-chloro-6-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylic acid;2,6-dimethylaniline;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;methyl 2-chloro-1,3-thiazole-5-carboxylate;prop-2-enoyl chloride has a molecular weight of 2181.72 g/mol, XLogP of 15.37, 24 rotatable bonds, 10 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;2-chloro-6-(morpholin-4-ylmethyl)pyrimidin-4-amine;2-[[2-chloro-6-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]-N-(2,6-dimethylphenyl)-1,3-thiazole-5-carboxamide;2-[[2-chloro-6-(morpholin-4-ylmethyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylic acid;2,6-dimethylaniline;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;methyl 2-chloro-1,3-thiazole-5-carboxylate;prop-2-enoyl chloride is sourced from PubChem (CID 158701660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).