2-tert-butyl-N-[[4-[6-(1,3-dimethylpyrazol-4-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide

C28H31N7OS — CID 118139153

About 2-tert-butyl-N-[[4-[6-(1,3-dimethylpyrazol-4-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide

2-tert-butyl-N-[[4-[6-(1,3-dimethylpyrazol-4-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 118139153) has the molecular formula C28H31N7OS and a molecular weight of 513.67 g/mol. Its IUPAC name is 2-tert-butyl-N-[[4-[6-(1,3-dimethylpyrazol-4-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-tert-butyl-N-[[4-[6-(1,3-dimethylpyrazol-4-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 118139153
• Molecular Formula: C28H31N7OS
• Molecular Weight: 513.67 g/mol
• Exact Mass: 513.23
• IUPAC Name: 2-tert-butyl-N-[[4-[6-(1,3-dimethylpyrazol-4-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide
• SMILES: Cc1cc(-c2ncnc3c2cc(-c2cn(C)nc2C)n3C)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
• InChI: InChI=1S/C28H31N7OS/c1-16-10-18(8-9-19(16)12-29-26(36)23-13-30-27(37-23)28(3,4)5)24-20-11-22(21-14-34(6)33-17(21)2)35(7)25(20)32-15-31-24/h8-11,13-15H,12H2,1-7H3,(H,29,36)
• InChIKey: KRCVFZASYXAQPP-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 90.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.67
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[[4-[6-(1,3-dimethylpyrazol-4-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-tert-butyl-N-[[4-[6-(1,3-dimethylpyrazol-4-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide (CID 118139153) is 2-tert-butyl-N-[[4-[6-(1,3-dimethylpyrazol-4-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-tert-butyl-N-[[4-[6-(1,3-dimethylpyrazol-4-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-tert-butyl-N-[[4-[6-(1,3-dimethylpyrazol-4-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide is Cc1cc(-c2ncnc3c2cc(-c2cn(C)nc2C)n3C)ccc1CNC(=O)c1cnc(C(C)(C)C)s1.

What is the InChIKey of 2-tert-butyl-N-[[4-[6-(1,3-dimethylpyrazol-4-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide?

The InChIKey is KRCVFZASYXAQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7OS/c1-16-10-18(8-9-19(16)12-29-26(36)23-13-30-27(37-23)28(3,4)5)24-20-11-22(21-14-34(6)33-17(21)2)35(7)25(20)32-15-31-24/h8-11,13-15H,12H2,1-7H3,(H,29,36).

What are the key properties of 2-tert-butyl-N-[[4-[6-(1,3-dimethylpyrazol-4-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide?

2-tert-butyl-N-[[4-[6-(1,3-dimethylpyrazol-4-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 513.67 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-N-[[4-[6-(1,3-dimethylpyrazol-4-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118139153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).