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

C27H29N7O2S — CID 118139113

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

2-tert-butyl-N-[2-hydroxy-1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 118139113) has the molecular formula C27H29N7O2S and a molecular weight of 515.64 g/mol. Its IUPAC name is 2-tert-butyl-N-[2-hydroxy-1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-tert-butyl-N-[2-hydroxy-1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 118139113
• Molecular Formula: C27H29N7O2S
• Molecular Weight: 515.64 g/mol
• Exact Mass: 515.21
• IUPAC Name: 2-tert-butyl-N-[2-hydroxy-1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide
• SMILES: Cc1cc(-c2ncnc3cc(-c4cnn(C)c4)[nH]c23)ccc1C(CO)NC(=O)c1cnc(C(C)(C)C)s1
• InChI: InChI=1S/C27H29N7O2S/c1-15-8-16(23-24-20(29-14-30-23)9-19(32-24)17-10-31-34(5)12-17)6-7-18(15)21(13-35)33-25(36)22-11-28-26(37-22)27(2,3)4/h6-12,14,21,32,35H,13H2,1-5H3,(H,33,36)
• InChIKey: APHQDQCCLQBXKZ-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 121.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.64
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-tert-butyl-N-[2-hydroxy-1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide (CID 118139113) is 2-tert-butyl-N-[2-hydroxy-1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide.

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

The canonical SMILES for 2-tert-butyl-N-[2-hydroxy-1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide is Cc1cc(-c2ncnc3cc(-c4cnn(C)c4)[nH]c23)ccc1C(CO)NC(=O)c1cnc(C(C)(C)C)s1.

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

The InChIKey is APHQDQCCLQBXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O2S/c1-15-8-16(23-24-20(29-14-30-23)9-19(32-24)17-10-31-34(5)12-17)6-7-18(15)21(13-35)33-25(36)22-11-28-26(37-22)27(2,3)4/h6-12,14,21,32,35H,13H2,1-5H3,(H,33,36).

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

2-tert-butyl-N-[2-hydroxy-1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 515.64 g/mol, XLogP of 4.55, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-N-[2-hydroxy-1-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]phenyl]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118139113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).