2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]butan-1-one;methane;1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethanamine

C56H65N13O3S2 — CID 159502893

About 2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]butan-1-one;methane;1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethanamine

2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]butan-1-one;methane;1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethanamine (PubChem CID 159502893) has the molecular formula C56H65N13O3S2 and a molecular weight of 1032.36 g/mol. Its IUPAC name is 2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]butan-1-one;methane;1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethanamine.

Molecular Properties

• Compound Name: 2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]butan-1-one;methane;1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethanamine
• PubChem CID: 159502893
• Molecular Formula: C56H65N13O3S2
• Molecular Weight: 1032.36 g/mol
• Exact Mass: 1031.48
• IUPAC Name: 2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]butan-1-one;methane;1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethanamine
• SMILES: C.CC(C)(C)c1ncc(C(=O)O)s1.Cc1cc(-c2ncnc3[nH]c(-c4cnn(C)c4)cc23)ccc1C(C)CC(=O)c1cnc(C(C)(C)C)s1.Cc1cc(-c2ncnc3[nH]c(-c4cnn(C)c4)cc23)ccc1C(C)N
• InChI: InChI=1S/C28H30N6OS.C19H20N6.C8H11NO2S.CH4/c1-16-9-18(25-21-11-22(19-12-32-34(6)14-19)33-26(21)31-15-30-25)7-8-20(16)17(2)10-23(35)24-13-29-27(36-24)28(3,4)5;1-11-6-13(4-5-15(11)12(2)20)18-16-7-17(14-8-23-25(3)9-14)24-19(16)22-10-21-18;1-8(2,3)7-9-4-5(12-7)6(10)11;/h7-9,11-15,17H,10H2,1-6H3,(H,30,31,33);4-10,12H,20H2,1-3H3,(H,21,22,24);4H,1-3H3,(H,10,11);1H4
• InChIKey: LZPPZUJTJXNOIJ-UHFFFAOYSA-N
• XLogP: 12.59
• TPSA: 224.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.36
LogP ≤ 5	12.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]butan-1-one;methane;1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethanamine?

The IUPAC name of 2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]butan-1-one;methane;1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethanamine (CID 159502893) is 2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]butan-1-one;methane;1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethanamine.

What is the SMILES notation for 2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]butan-1-one;methane;1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethanamine?

The canonical SMILES for 2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]butan-1-one;methane;1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethanamine is C.CC(C)(C)c1ncc(C(=O)O)s1.Cc1cc(-c2ncnc3[nH]c(-c4cnn(C)c4)cc23)ccc1C(C)CC(=O)c1cnc(C(C)(C)C)s1.Cc1cc(-c2ncnc3[nH]c(-c4cnn(C)c4)cc23)ccc1C(C)N.

What is the InChIKey of 2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]butan-1-one;methane;1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethanamine?

The InChIKey is LZPPZUJTJXNOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6OS.C19H20N6.C8H11NO2S.CH4/c1-16-9-18(25-21-11-22(19-12-32-34(6)14-19)33-26(21)31-15-30-25)7-8-20(16)17(2)10-23(35)24-13-29-27(36-24)28(3,4)5;1-11-6-13(4-5-15(11)12(2)20)18-16-7-17(14-8-23-25(3)9-14)24-19(16)22-10-21-18;1-8(2,3)7-9-4-5(12-7)6(10)11;/h7-9,11-15,17H,10H2,1-6H3,(H,30,31,33);4-10,12H,20H2,1-3H3,(H,21,22,24);4H,1-3H3,(H,10,11);1H4.

What are the key properties of 2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]butan-1-one;methane;1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethanamine?

2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]butan-1-one;methane;1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethanamine has a molecular weight of 1032.36 g/mol, XLogP of 12.59, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]butan-1-one;methane;1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethanamine is sourced from PubChem (CID 159502893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).