2-tert-butyl-N-[[4-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide

C26H29N7OS — CID 118139142

About 2-tert-butyl-N-[[4-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide

2-tert-butyl-N-[[4-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 118139142) has the molecular formula C26H29N7OS and a molecular weight of 487.63 g/mol. Its IUPAC name is 2-tert-butyl-N-[[4-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-tert-butyl-N-[[4-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 118139142
• Molecular Formula: C26H29N7OS
• Molecular Weight: 487.63 g/mol
• Exact Mass: 487.22
• IUPAC Name: 2-tert-butyl-N-[[4-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide
• SMILES: Cc1cc(-c2ccnc(Nc3cnn4c3CCC4)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
• InChI: InChI=1S/C26H29N7OS/c1-16-12-17(7-8-18(16)13-28-23(34)22-15-29-24(35-22)26(2,3)4)19-9-10-27-25(31-19)32-20-14-30-33-11-5-6-21(20)33/h7-10,12,14-15H,5-6,11,13H2,1-4H3,(H,28,34)(H,27,31,32)
• InChIKey: RHJKWUKWXMOLAR-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 97.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.63
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[[4-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-tert-butyl-N-[[4-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide (CID 118139142) is 2-tert-butyl-N-[[4-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-tert-butyl-N-[[4-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-tert-butyl-N-[[4-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide is Cc1cc(-c2ccnc(Nc3cnn4c3CCC4)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1.

What is the InChIKey of 2-tert-butyl-N-[[4-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide?

The InChIKey is RHJKWUKWXMOLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7OS/c1-16-12-17(7-8-18(16)13-28-23(34)22-15-29-24(35-22)26(2,3)4)19-9-10-27-25(31-19)32-20-14-30-33-11-5-6-21(20)33/h7-10,12,14-15H,5-6,11,13H2,1-4H3,(H,28,34)(H,27,31,32).

What are the key properties of 2-tert-butyl-N-[[4-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide?

2-tert-butyl-N-[[4-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 487.63 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-N-[[4-[2-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylamino)pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118139142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).