N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;tert-butyl (2S)-2-[2-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C55H71N15O7S2 — CID 167613049

IUPACN-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;tert-butyl (2S)-2-[2-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O.Cc1nc(Nc2ncc(-c3ccncc3)s2)cc(N2CC[C@H](CC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)C2)n1.Cc1nc(Nc2ncc(-c3ccncc3)s2)cc(N2CC[C@H](N)C2)n1
InChIInChI=1S/C28H35N7O3S.C17H19N7S.C10H17NO4/c1-18-31-24(33-26-30-16-23(39-26)20-7-10-29-11-8-20)15-25(32-18)34-13-9-19(17-34)14-22(36)21-6-5-12-35(21)27(37)38-28(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;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h7-8,10-11,15-16,19,21H,5-6,9,12-14,17H2,1-4H3,(H,30,31,32,33);2-3,5-6,8-9,13H,4,7,10,18H2,1H3,(H,20,21,22,23);7H,4-6H2,1-3H3,(H,12,13)/t19-,21+;13-;7-/m100/s1
InChIKeyLINMZGPPLONQJT-MBYKDQFDSA-N
MW1118.40 g/mol
LogP9.29
Rot. Bonds12

About N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;tert-butyl (2S)-2-[2-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;tert-butyl (2S)-2-[2-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 167613049) has the molecular formula C55H71N15O7S2 and a molecular weight of 1118.40 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 (2S)-2-[2-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound NameN-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;tert-butyl (2S)-2-[2-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID167613049
Molecular FormulaC55H71N15O7S2
Molecular Weight1118.40 g/mol
Exact Mass1117.51
IUPAC NameN-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;tert-butyl (2S)-2-[2-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O.Cc1nc(Nc2ncc(-c3ccncc3)s2)cc(N2CC[C@H](CC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)C2)n1.Cc1nc(Nc2ncc(-c3ccncc3)s2)cc(N2CC[C@H](N)C2)n1
InChIInChI=1S/C28H35N7O3S.C17H19N7S.C10H17NO4/c1-18-31-24(33-26-30-16-23(39-26)20-7-10-29-11-8-20)15-25(32-18)34-13-9-19(17-34)14-22(36)21-6-5-12-35(21)27(37)38-28(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;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h7-8,10-11,15-16,19,21H,5-6,9,12-14,17H2,1-4H3,(H,30,31,32,33);2-3,5-6,8-9,13H,4,7,10,18H2,1H3,(H,20,21,22,23);7H,4-6H2,1-3H3,(H,12,13)/t19-,21+;13-;7-/m100/s1
InChIKeyLINMZGPPLONQJT-MBYKDQFDSA-N
XLogP9.29
TPSA273.13 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001118.40
LogP ≤ 59.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Analyze N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;tert-butyl (2S)-2-[2-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

tert-butyl (3R,5S)-3-(methylcarbamoyl)-5-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;methanamine;(3R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-3-carboxylic acid
CID 164093813
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
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
tert-butyl (2S)-2-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethylcarbamoyl]pyrrolidine-1-carboxylate;(2S)-N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]pyrrolidine-2-carboxamide
CID 167559495
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;(3S)-3-(methylamino)-1-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]butan-2-one;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]prop-2-enamide;prop-2-enoyl chloride
CID 167572586
tert-butyl (2S)-2-[2-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]pyrrolidine-1-carboxylate
CID 167586956
tert-butyl N-methyl-N-[(2S)-6-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]-3-oxohexan-2-yl]carbamate;(2S)-2-(methylamino)-6-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]hexan-3-one
CID 167590293
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
CID 167595544
N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;bis(tert-butyl (2S)-2-[2-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]pyrrolidine-1-carboxylate);(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[(3S)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide;prop-2-enoyl chloride
CID 167597873
tert-butyl 4-aminobutanoate;tert-butyl N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;tert-butyl (2S)-2-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethylcarbamoyl]pyrrolidine-1-carboxylate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide;N'-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]ethane-1,2-diamine
CID 167613404
tert-butyl N-methyl-N-[(2S)-1-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propan-1-amine
CID 167624297
(3S)-3-(methylamino)-1-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]butan-2-one;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]prop-2-enamide;prop-2-enoyl chloride
CID 167630569

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 (2S)-2-[2-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
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 (2S)-2-[2-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 167613049) is N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;tert-butyl (2S)-2-[2-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
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 (2S)-2-[2-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
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 (2S)-2-[2-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O.Cc1nc(Nc2ncc(-c3ccncc3)s2)cc(N2CC[C@H](CC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)C2)n1.Cc1nc(Nc2ncc(-c3ccncc3)s2)cc(N2CC[C@H](N)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 (2S)-2-[2-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LINMZGPPLONQJT-MBYKDQFDSA-N. The full InChI is InChI=1S/C28H35N7O3S.C17H19N7S.C10H17NO4/c1-18-31-24(33-26-30-16-23(39-26)20-7-10-29-11-8-20)15-25(32-18)34-13-9-19(17-34)14-22(36)21-6-5-12-35(21)27(37)38-28(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;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h7-8,10-11,15-16,19,21H,5-6,9,12-14,17H2,1-4H3,(H,30,31,32,33);2-3,5-6,8-9,13H,4,7,10,18H2,1H3,(H,20,21,22,23);7H,4-6H2,1-3H3,(H,12,13)/t19-,21+;13-;7-/m100/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 (2S)-2-[2-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
N-[6-[(3S)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;tert-butyl (2S)-2-[2-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 1118.40 g/mol, XLogP of 9.29, 12 rotatable bonds, 4 hydrogen bond donors, and 21 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 (2S)-2-[2-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 167613049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).