2-tert-butyl-4-[[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methylamino]methyl]-1,3-thiazole-5-carboxylic acid

C25H29N7O2S — CID 118139367

About 2-tert-butyl-4-[[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methylamino]methyl]-1,3-thiazole-5-carboxylic acid

2-tert-butyl-4-[[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methylamino]methyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 118139367) has the molecular formula C25H29N7O2S and a molecular weight of 491.62 g/mol. Its IUPAC name is 2-tert-butyl-4-[[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methylamino]methyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-tert-butyl-4-[[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methylamino]methyl]-1,3-thiazole-5-carboxylic acid
• PubChem CID: 118139367
• Molecular Formula: C25H29N7O2S
• Molecular Weight: 491.62 g/mol
• Exact Mass: 491.21
• IUPAC Name: 2-tert-butyl-4-[[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methylamino]methyl]-1,3-thiazole-5-carboxylic acid
• SMILES: Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNCc1nc(C(C)(C)C)sc1C(=O)O
• InChI: InChI=1S/C25H29N7O2S/c1-15-10-16(19-8-9-27-24(31-19)29-18-12-28-32(5)14-18)6-7-17(15)11-26-13-20-21(22(33)34)35-23(30-20)25(2,3)4/h6-10,12,14,26H,11,13H2,1-5H3,(H,33,34)(H,27,29,31)
• InChIKey: COERGPAPIBQKQX-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 117.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.62
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methylamino]methyl]-1,3-thiazole-5-carboxylic acid?

The IUPAC name of 2-tert-butyl-4-[[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methylamino]methyl]-1,3-thiazole-5-carboxylic acid (CID 118139367) is 2-tert-butyl-4-[[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methylamino]methyl]-1,3-thiazole-5-carboxylic acid.

What is the SMILES notation for 2-tert-butyl-4-[[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methylamino]methyl]-1,3-thiazole-5-carboxylic acid?

The canonical SMILES for 2-tert-butyl-4-[[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methylamino]methyl]-1,3-thiazole-5-carboxylic acid is Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNCc1nc(C(C)(C)C)sc1C(=O)O.

What is the InChIKey of 2-tert-butyl-4-[[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methylamino]methyl]-1,3-thiazole-5-carboxylic acid?

The InChIKey is COERGPAPIBQKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2S/c1-15-10-16(19-8-9-27-24(31-19)29-18-12-28-32(5)14-18)6-7-17(15)11-26-13-20-21(22(33)34)35-23(30-20)25(2,3)4/h6-10,12,14,26H,11,13H2,1-5H3,(H,33,34)(H,27,29,31).

What are the key properties of 2-tert-butyl-4-[[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methylamino]methyl]-1,3-thiazole-5-carboxylic acid?

2-tert-butyl-4-[[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methylamino]methyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 491.62 g/mol, XLogP of 4.67, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-[[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methylamino]methyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 118139367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).