N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]carbamate;methane;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

C56H80N14O7S2 — CID 167545780

About N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]carbamate;methane;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]carbamate;methane;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 167545780) has the molecular formula C56H80N14O7S2 and a molecular weight of 1125.48 g/mol. Its IUPAC name is N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]carbamate;methane;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]carbamate;methane;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
• PubChem CID: 167545780
• Molecular Formula: C56H80N14O7S2
• Molecular Weight: 1125.48 g/mol
• Exact Mass: 1124.58
• IUPAC Name: N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]carbamate;methane;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
• SMILES: C.C.C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(N2CC[C@H](N)C2)n1.Cc1nc(Nc2ncc(-c3ccncc3)s2)cc(N2CC[C@H](CC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C27H35N7O3S.C18H20N6S.C9H17NO4.2CH4/c1-17(33(6)26(36)37-27(3,4)5)21(35)13-19-9-12-34(16-19)24-14-23(30-18(2)31-24)32-25-29-15-22(38-25)20-7-10-28-11-8-20;1-12-21-16(9-17(22-12)24-8-7-14(19)11-24)23-18-20-10-15(25-18)13-5-3-2-4-6-13;1-6(7(11)12)10(5)8(13)14-9(2,3)4;;/h7-8,10-11,14-15,17,19H,9,12-13,16H2,1-6H3,(H,29,30,31,32);2-6,9-10,14H,7-8,11,19H2,1H3,(H,20,21,22,23);6H,1-5H3,(H,11,12);2*1H4/t17-,19+;14-;6-;;/m000../s1
• InChIKey: BTQNDZPRPWTPDP-FAIKQIGRSA-N
• XLogP: 10.88
• TPSA: 260.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1125.48
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

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

The IUPAC name of N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]carbamate;methane;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 167545780) is N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]carbamate;methane;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

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

The canonical SMILES for N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]carbamate;methane;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is C.C.C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(N2CC[C@H](N)C2)n1.Cc1nc(Nc2ncc(-c3ccncc3)s2)cc(N2CC[C@H](CC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C2)n1.

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

The InChIKey is BTQNDZPRPWTPDP-FAIKQIGRSA-N. The full InChI is InChI=1S/C27H35N7O3S.C18H20N6S.C9H17NO4.2CH4/c1-17(33(6)26(36)37-27(3,4)5)21(35)13-19-9-12-34(16-19)24-14-23(30-18(2)31-24)32-25-29-15-22(38-25)20-7-10-28-11-8-20;1-12-21-16(9-17(22-12)24-8-7-14(19)11-24)23-18-20-10-15(25-18)13-5-3-2-4-6-13;1-6(7(11)12)10(5)8(13)14-9(2,3)4;;/h7-8,10-11,14-15,17,19H,9,12-13,16H2,1-6H3,(H,29,30,31,32);2-6,9-10,14H,7-8,11,19H2,1H3,(H,20,21,22,23);6H,1-5H3,(H,11,12);2*1H4/t17-,19+;14-;6-;;/m000../s1.

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

N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]carbamate;methane;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 1125.48 g/mol, XLogP of 10.88, 14 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]carbamate;methane;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 167545780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).