2-tert-butyl-N-[[2-methyl-4-[7-methyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide

C27H29N7OS — CID 118138975

About 2-tert-butyl-N-[[2-methyl-4-[7-methyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide

2-tert-butyl-N-[[2-methyl-4-[7-methyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 118138975) has the molecular formula C27H29N7OS and a molecular weight of 499.64 g/mol. Its IUPAC name is 2-tert-butyl-N-[[2-methyl-4-[7-methyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-tert-butyl-N-[[2-methyl-4-[7-methyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 118138975
• Molecular Formula: C27H29N7OS
• Molecular Weight: 499.64 g/mol
• Exact Mass: 499.22
• IUPAC Name: 2-tert-butyl-N-[[2-methyl-4-[7-methyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
• SMILES: Cc1cc(-c2ncnc3c2cc(-c2cnn(C)c2)n3C)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
• InChI: InChI=1S/C27H29N7OS/c1-16-9-17(7-8-18(16)11-28-25(35)22-13-29-26(36-22)27(2,3)4)23-20-10-21(19-12-32-33(5)14-19)34(6)24(20)31-15-30-23/h7-10,12-15H,11H2,1-6H3,(H,28,35)
• InChIKey: MEOTWHFKOBMBRP-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 90.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.64
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-tert-butyl-N-[[2-methyl-4-[7-methyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide (CID 118138975) is 2-tert-butyl-N-[[2-methyl-4-[7-methyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide.

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

The canonical SMILES for 2-tert-butyl-N-[[2-methyl-4-[7-methyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide is Cc1cc(-c2ncnc3c2cc(-c2cnn(C)c2)n3C)ccc1CNC(=O)c1cnc(C(C)(C)C)s1.

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

The InChIKey is MEOTWHFKOBMBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7OS/c1-16-9-17(7-8-18(16)11-28-25(35)22-13-29-26(36-22)27(2,3)4)23-20-10-21(19-12-32-33(5)14-19)34(6)24(20)31-15-30-23/h7-10,12-15H,11H2,1-6H3,(H,28,35).

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

2-tert-butyl-N-[[2-methyl-4-[7-methyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 499.64 g/mol, XLogP of 5.03, 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-[[2-methyl-4-[7-methyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118138975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).