N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;tert-butyl N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate;tert-butyl 2-[(3R)-pyrrolidin-3-yl]acetate;N-(6-chloro-2-methylpyrimidin-4-yl)-5-pyridin-4-yl-1,3-thiazol-2-amine;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-2-[methyl(prop-2-enoyl)amino]-N-[(1S)-3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]cyclopentyl]propanamide

C96H121ClN28O10S4 — CID 167551106

About N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;tert-butyl N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate;tert-butyl 2-[(3R)-pyrrolidin-3-yl]acetate;N-(6-chloro-2-methylpyrimidin-4-yl)-5-pyridin-4-yl-1,3-thiazol-2-amine;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-2-[methyl(prop-2-enoyl)amino]-N-[(1S)-3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]cyclopentyl]propanamide

N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;tert-butyl N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate;tert-butyl 2-[(3R)-pyrrolidin-3-yl]acetate;N-(6-chloro-2-methylpyrimidin-4-yl)-5-pyridin-4-yl-1,3-thiazol-2-amine;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-2-[methyl(prop-2-enoyl)amino]-N-[(1S)-3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]cyclopentyl]propanamide (PubChem CID 167551106) has the molecular formula C96H121ClN28O10S4 and a molecular weight of 1990.93 g/mol. Its IUPAC name is N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;tert-butyl N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate;tert-butyl 2-[(3R)-pyrrolidin-3-yl]acetate;N-(6-chloro-2-methylpyrimidin-4-yl)-5-pyridin-4-yl-1,3-thiazol-2-amine;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-2-[methyl(prop-2-enoyl)amino]-N-[(1S)-3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]cyclopentyl]propanamide.

Molecular Properties

• Compound Name: N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;tert-butyl N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate;tert-butyl 2-[(3R)-pyrrolidin-3-yl]acetate;N-(6-chloro-2-methylpyrimidin-4-yl)-5-pyridin-4-yl-1,3-thiazol-2-amine;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-2-[methyl(prop-2-enoyl)amino]-N-[(1S)-3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]cyclopentyl]propanamide
• PubChem CID: 167551106
• Molecular Formula: C96H121ClN28O10S4
• Molecular Weight: 1990.93 g/mol
• Exact Mass: 1988.84
• IUPAC Name: N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;tert-butyl N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate;tert-butyl 2-[(3R)-pyrrolidin-3-yl]acetate;N-(6-chloro-2-methylpyrimidin-4-yl)-5-pyridin-4-yl-1,3-thiazol-2-amine;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-2-[methyl(prop-2-enoyl)amino]-N-[(1S)-3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]cyclopentyl]propanamide
• SMILES: C=CC(=O)N(C)[C@@H](C)C(=O)N[C@H]1CCC(c2cc(Nc3ncc(-c4ccncc4)s3)nc(C)n2)C1.CC(C)(C)OC(=O)C[C@H]1CCNC1.C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.Cc1nc(Cl)cc(Nc2ncc(-c3ccncc3)s2)n1.Cc1nc(Nc2ncc(-c3ccncc3)s2)cc(N2CC[C@H](N)C2)n1.Cc1nc(Nc2ncc(-c3ccncc3)s2)cc(N2CC[C@H](NC(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C25H29N7O2S.C22H27N7O2S.C17H19N7S.C13H10ClN5S.C10H19NO2.C9H17NO4/c1-5-23(33)32(4)15(2)24(34)30-19-7-6-18(12-19)20-13-22(29-16(3)28-20)31-25-27-14-21(35-25)17-8-10-26-11-9-17;1-14-25-18(28-20-24-12-17(32-20)15-5-8-23-9-6-15)11-19(26-14)29-10-7-16(13-29)27-21(30)31-22(2,3)4;1-11-21-15(8-16(22-11)24-7-4-13(18)10-24)23-17-20-9-14(25-17)12-2-5-19-6-3-12;1-8-17-11(14)6-12(18-8)19-13-16-7-10(20-13)9-2-4-15-5-3-9;1-10(2,3)13-9(12)6-8-4-5-11-7-8;1-6(7(11)12)10(5)8(13)14-9(2,3)4/h5,8-11,13-15,18-19H,1,6-7,12H2,2-4H3,(H,30,34)(H,27,28,29,31);5-6,8-9,11-12,16H,7,10,13H2,1-4H3,(H,27,30)(H,24,25,26,28);2-3,5-6,8-9,13H,4,7,10,18H2,1H3,(H,20,21,22,23);2-7H,1H3,(H,16,17,18,19);8,11H,4-7H2,1-3H3;6H,1-5H3,(H,11,12)/t15-,18?,19-;16-;13-;;8-;6-/m000.10/s1
• InChIKey: CKJIHAAYKFKCFB-ORHVQLTOSA-N
• XLogP: 16.92
• TPSA: 479.77 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 37
• Rotatable Bonds: 24
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1990.93
LogP ≤ 5	16.92
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;tert-butyl N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate;tert-butyl 2-[(3R)-pyrrolidin-3-yl]acetate;N-(6-chloro-2-methylpyrimidin-4-yl)-5-pyridin-4-yl-1,3-thiazol-2-amine;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-2-[methyl(prop-2-enoyl)amino]-N-[(1S)-3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]cyclopentyl]propanamide?

The IUPAC name of N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;tert-butyl N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate;tert-butyl 2-[(3R)-pyrrolidin-3-yl]acetate;N-(6-chloro-2-methylpyrimidin-4-yl)-5-pyridin-4-yl-1,3-thiazol-2-amine;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-2-[methyl(prop-2-enoyl)amino]-N-[(1S)-3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]cyclopentyl]propanamide (CID 167551106) is N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;tert-butyl N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate;tert-butyl 2-[(3R)-pyrrolidin-3-yl]acetate;N-(6-chloro-2-methylpyrimidin-4-yl)-5-pyridin-4-yl-1,3-thiazol-2-amine;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-2-[methyl(prop-2-enoyl)amino]-N-[(1S)-3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]cyclopentyl]propanamide.

What is the SMILES notation for N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;tert-butyl N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate;tert-butyl 2-[(3R)-pyrrolidin-3-yl]acetate;N-(6-chloro-2-methylpyrimidin-4-yl)-5-pyridin-4-yl-1,3-thiazol-2-amine;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-2-[methyl(prop-2-enoyl)amino]-N-[(1S)-3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]cyclopentyl]propanamide?

The canonical SMILES for N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;tert-butyl N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate;tert-butyl 2-[(3R)-pyrrolidin-3-yl]acetate;N-(6-chloro-2-methylpyrimidin-4-yl)-5-pyridin-4-yl-1,3-thiazol-2-amine;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-2-[methyl(prop-2-enoyl)amino]-N-[(1S)-3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]cyclopentyl]propanamide is C=CC(=O)N(C)[C@@H](C)C(=O)N[C@H]1CCC(c2cc(Nc3ncc(-c4ccncc4)s3)nc(C)n2)C1.CC(C)(C)OC(=O)C[C@H]1CCNC1.C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.Cc1nc(Cl)cc(Nc2ncc(-c3ccncc3)s2)n1.Cc1nc(Nc2ncc(-c3ccncc3)s2)cc(N2CC[C@H](N)C2)n1.Cc1nc(Nc2ncc(-c3ccncc3)s2)cc(N2CC[C@H](NC(=O)OC(C)(C)C)C2)n1.

What is the InChIKey of N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;tert-butyl N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate;tert-butyl 2-[(3R)-pyrrolidin-3-yl]acetate;N-(6-chloro-2-methylpyrimidin-4-yl)-5-pyridin-4-yl-1,3-thiazol-2-amine;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-2-[methyl(prop-2-enoyl)amino]-N-[(1S)-3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]cyclopentyl]propanamide?

The InChIKey is CKJIHAAYKFKCFB-ORHVQLTOSA-N. The full InChI is InChI=1S/C25H29N7O2S.C22H27N7O2S.C17H19N7S.C13H10ClN5S.C10H19NO2.C9H17NO4/c1-5-23(33)32(4)15(2)24(34)30-19-7-6-18(12-19)20-13-22(29-16(3)28-20)31-25-27-14-21(35-25)17-8-10-26-11-9-17;1-14-25-18(28-20-24-12-17(32-20)15-5-8-23-9-6-15)11-19(26-14)29-10-7-16(13-29)27-21(30)31-22(2,3)4;1-11-21-15(8-16(22-11)24-7-4-13(18)10-24)23-17-20-9-14(25-17)12-2-5-19-6-3-12;1-8-17-11(14)6-12(18-8)19-13-16-7-10(20-13)9-2-4-15-5-3-9;1-10(2,3)13-9(12)6-8-4-5-11-7-8;1-6(7(11)12)10(5)8(13)14-9(2,3)4/h5,8-11,13-15,18-19H,1,6-7,12H2,2-4H3,(H,30,34)(H,27,28,29,31);5-6,8-9,11-12,16H,7,10,13H2,1-4H3,(H,27,30)(H,24,25,26,28);2-3,5-6,8-9,13H,4,7,10,18H2,1H3,(H,20,21,22,23);2-7H,1H3,(H,16,17,18,19);8,11H,4-7H2,1-3H3;6H,1-5H3,(H,11,12)/t15-,18?,19-;16-;13-;;8-;6-/m000.10/s1.

What are the key properties of N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;tert-butyl N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate;tert-butyl 2-[(3R)-pyrrolidin-3-yl]acetate;N-(6-chloro-2-methylpyrimidin-4-yl)-5-pyridin-4-yl-1,3-thiazol-2-amine;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-2-[methyl(prop-2-enoyl)amino]-N-[(1S)-3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]cyclopentyl]propanamide?

N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;tert-butyl N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate;tert-butyl 2-[(3R)-pyrrolidin-3-yl]acetate;N-(6-chloro-2-methylpyrimidin-4-yl)-5-pyridin-4-yl-1,3-thiazol-2-amine;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-2-[methyl(prop-2-enoyl)amino]-N-[(1S)-3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]cyclopentyl]propanamide has a molecular weight of 1990.93 g/mol, XLogP of 16.92, 24 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;tert-butyl N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate;tert-butyl 2-[(3R)-pyrrolidin-3-yl]acetate;N-(6-chloro-2-methylpyrimidin-4-yl)-5-pyridin-4-yl-1,3-thiazol-2-amine;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-2-[methyl(prop-2-enoyl)amino]-N-[(1S)-3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]cyclopentyl]propanamide is sourced from PubChem (CID 167551106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).