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

C45H56ClN13O4S2 — CID 167659885

About 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

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 (PubChem CID 167659885) has the molecular formula C45H56ClN13O4S2 and a molecular weight of 942.62 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 167659885
• Molecular Formula: C45H56ClN13O4S2
• Molecular Weight: 942.62 g/mol
• Exact Mass: 941.37
• IUPAC Name: 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
• SMILES: CC(C)(C)OC(=O)C[C@H]1CCNC1.Cc1nc(Cl)cc(Nc2ncc(-c3ccncc3)s2)n1.Cc1nc(Nc2ncc(-c3ccncc3)s2)cc(N2CC[C@H](NC(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C22H27N7O2S.C13H10ClN5S.C10H19NO2/c1-14-25-18(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;1-8-17-11(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/h5-6,8-9,11-12,16H,7,10,13H2,1-4H3,(H,27,30)(H,24,25,26,28);2-7H,1H3,(H,16,17,18,19);8,11H,4-7H2,1-3H3/t16-;;8-/m0.1/s1
• InChIKey: RULWFLIWYPPZPS-PKGGRZKESA-N
• XLogP: 9.18
• TPSA: 207.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.62
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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 (CID 167659885) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)OC(=O)C[C@H]1CCNC1.Cc1nc(Cl)cc(Nc2ncc(-c3ccncc3)s2)n1.Cc1nc(Nc2ncc(-c3ccncc3)s2)cc(N2CC[C@H](NC(=O)OC(C)(C)C)C2)n1.

What is the InChIKey of 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?

The InChIKey is RULWFLIWYPPZPS-PKGGRZKESA-N. The full InChI is InChI=1S/C22H27N7O2S.C13H10ClN5S.C10H19NO2/c1-14-25-18(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;1-8-17-11(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/h5-6,8-9,11-12,16H,7,10,13H2,1-4H3,(H,27,30)(H,24,25,26,28);2-7H,1H3,(H,16,17,18,19);8,11H,4-7H2,1-3H3/t16-;;8-/m0.1/s1.

What are the key properties of 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?

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 has a molecular weight of 942.62 g/mol, XLogP of 9.18, 10 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 167659885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).