methyl 4-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate

C31H37N7O3S — CID 118139818

About methyl 4-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate

methyl 4-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate (PubChem CID 118139818) has the molecular formula C31H37N7O3S and a molecular weight of 587.75 g/mol. Its IUPAC name is methyl 4-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate
• PubChem CID: 118139818
• Molecular Formula: C31H37N7O3S
• Molecular Weight: 587.75 g/mol
• Exact Mass: 587.27
• IUPAC Name: methyl 4-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate
• SMILES: COC(=O)C1CCC(n2cc(Nc3nccc(-c4ccc(CNC(=O)c5cnc(C(C)(C)C)s5)c(C)c4)n3)cn2)CC1
• InChI: InChI=1S/C31H37N7O3S/c1-19-14-21(6-7-22(19)15-33-27(39)26-17-34-29(42-26)31(2,3)4)25-12-13-32-30(37-25)36-23-16-35-38(18-23)24-10-8-20(9-11-24)28(40)41-5/h6-7,12-14,16-18,20,24H,8-11,15H2,1-5H3,(H,33,39)(H,32,36,37)
• InChIKey: XHPRQMICGYTNIU-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 123.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.75
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate?

The IUPAC name of methyl 4-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate (CID 118139818) is methyl 4-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate.

What is the SMILES notation for methyl 4-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate?

The canonical SMILES for methyl 4-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(n2cc(Nc3nccc(-c4ccc(CNC(=O)c5cnc(C(C)(C)C)s5)c(C)c4)n3)cn2)CC1.

What is the InChIKey of methyl 4-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate?

The InChIKey is XHPRQMICGYTNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O3S/c1-19-14-21(6-7-22(19)15-33-27(39)26-17-34-29(42-26)31(2,3)4)25-12-13-32-30(37-25)36-23-16-35-38(18-23)24-10-8-20(9-11-24)28(40)41-5/h6-7,12-14,16-18,20,24H,8-11,15H2,1-5H3,(H,33,39)(H,32,36,37).

What are the key properties of methyl 4-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate?

methyl 4-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate has a molecular weight of 587.75 g/mol, XLogP of 5.98, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 118139818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).