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

C27H29N7OS — CID 118139036

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

2-tert-butyl-N-[1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 118139036) has the molecular formula C27H29N7OS and a molecular weight of 499.64 g/mol. Its IUPAC name is 2-tert-butyl-N-[1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-tert-butyl-N-[1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 118139036
• Molecular Formula: C27H29N7OS
• Molecular Weight: 499.64 g/mol
• Exact Mass: 499.22
• IUPAC Name: 2-tert-butyl-N-[1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide
• SMILES: Cc1cc(-c2ncnc3[nH]c(-c4cnn(C)c4)cc23)ccc1C(C)NC(=O)c1cnc(C(C)(C)C)s1
• InChI: InChI=1S/C27H29N7OS/c1-15-9-17(23-20-10-21(18-11-31-34(6)13-18)33-24(20)30-14-29-23)7-8-19(15)16(2)32-25(35)22-12-28-26(36-22)27(3,4)5/h7-14,16H,1-6H3,(H,32,35)(H,29,30,33)
• InChIKey: BBYPGCXJADVTIT-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.64
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-tert-butyl-N-[1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide (CID 118139036) is 2-tert-butyl-N-[1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide.

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

The canonical SMILES for 2-tert-butyl-N-[1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide is Cc1cc(-c2ncnc3[nH]c(-c4cnn(C)c4)cc23)ccc1C(C)NC(=O)c1cnc(C(C)(C)C)s1.

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

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

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

2-tert-butyl-N-[1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 499.64 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-N-[1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118139036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).