methyl 4-[4-[[4-[4-[[(1-tert-butylpyrazole-4-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate

C31H38N8O3 — CID 118139737

IUPACmethyl 4-[4-[[4-[4-[[(1-tert-butylpyrazole-4-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(n2cc(Nc3nccc(-c4ccc(CNC(=O)c5cnn(C(C)(C)C)c5)c(C)c4)n3)cn2)CC1
InChIInChI=1S/C31H38N8O3/c1-20-14-22(6-7-23(20)15-33-28(40)24-16-35-39(18-24)31(2,3)4)27-12-13-32-30(37-27)36-25-17-34-38(19-25)26-10-8-21(9-11-26)29(41)42-5/h6-7,12-14,16-19,21,26H,8-11,15H2,1-5H3,(H,33,40)(H,32,36,37)
InChIKeyZYTBLYGSTXUOFK-UHFFFAOYSA-N
MW570.70 g/mol
LogP5.18
Rot. Bonds8

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

methyl 4-[4-[[4-[4-[[(1-tert-butylpyrazole-4-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate (PubChem CID 118139737) has the molecular formula C31H38N8O3 and a molecular weight of 570.70 g/mol. Its IUPAC name is methyl 4-[4-[[4-[4-[[(1-tert-butylpyrazole-4-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[[4-[4-[[(1-tert-butylpyrazole-4-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate
PubChem CID118139737
Molecular FormulaC31H38N8O3
Molecular Weight570.70 g/mol
Exact Mass570.31
IUPAC Namemethyl 4-[4-[[4-[4-[[(1-tert-butylpyrazole-4-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(n2cc(Nc3nccc(-c4ccc(CNC(=O)c5cnn(C(C)(C)C)c5)c(C)c4)n3)cn2)CC1
InChIInChI=1S/C31H38N8O3/c1-20-14-22(6-7-23(20)15-33-28(40)24-16-35-39(18-24)31(2,3)4)27-12-13-32-30(37-27)36-25-17-34-38(19-25)26-10-8-21(9-11-26)29(41)42-5/h6-7,12-14,16-19,21,26H,8-11,15H2,1-5H3,(H,33,40)(H,32,36,37)
InChIKeyZYTBLYGSTXUOFK-UHFFFAOYSA-N
XLogP5.18
TPSA128.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.70
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[4-[[4-[4-[[(1-tert-butylpyrazole-4-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[4-[4-[[(1-tert-butylpyrazole-4-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[4-[[4-[4-[[(1-tert-butylpyrazole-4-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate (CID 118139737) is methyl 4-[4-[[4-[4-[[(1-tert-butylpyrazole-4-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-[[(1-tert-butylpyrazole-4-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[4-[[4-[4-[[(1-tert-butylpyrazole-4-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(n2cc(Nc3nccc(-c4ccc(CNC(=O)c5cnn(C(C)(C)C)c5)c(C)c4)n3)cn2)CC1.
What is the InChIKey of methyl 4-[4-[[4-[4-[[(1-tert-butylpyrazole-4-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate?
The InChIKey is ZYTBLYGSTXUOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O3/c1-20-14-22(6-7-23(20)15-33-28(40)24-16-35-39(18-24)31(2,3)4)27-12-13-32-30(37-27)36-25-17-34-38(19-25)26-10-8-21(9-11-26)29(41)42-5/h6-7,12-14,16-19,21,26H,8-11,15H2,1-5H3,(H,33,40)(H,32,36,37).
What are the key properties of methyl 4-[4-[[4-[4-[[(1-tert-butylpyrazole-4-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate?
methyl 4-[4-[[4-[4-[[(1-tert-butylpyrazole-4-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate has a molecular weight of 570.70 g/mol, XLogP of 5.18, 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-[[(1-tert-butylpyrazole-4-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 118139737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).