methyl 4-[4-[[4-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate

C28H36N6O4 — CID 118139494

IUPACmethyl 4-[4-[[4-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(n2cc(Nc3nccc(-c4ccc(CNC(=O)OC(C)(C)C)c(C)c4)n3)cn2)CC1
InChIInChI=1S/C28H36N6O4/c1-18-14-20(6-7-21(18)15-30-27(36)38-28(2,3)4)24-12-13-29-26(33-24)32-22-16-31-34(17-22)23-10-8-19(9-11-23)25(35)37-5/h6-7,12-14,16-17,19,23H,8-11,15H2,1-5H3,(H,30,36)(H,29,32,33)
InChIKeySWPLAXFJYWZMPU-UHFFFAOYSA-N
MW520.63 g/mol
LogP5.32
Rot. Bonds7

About methyl 4-[4-[[4-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate

methyl 4-[4-[[4-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate (PubChem CID 118139494) has the molecular formula C28H36N6O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is methyl 4-[4-[[4-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[[4-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate
PubChem CID118139494
Molecular FormulaC28H36N6O4
Molecular Weight520.63 g/mol
Exact Mass520.28
IUPAC Namemethyl 4-[4-[[4-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(n2cc(Nc3nccc(-c4ccc(CNC(=O)OC(C)(C)C)c(C)c4)n3)cn2)CC1
InChIInChI=1S/C28H36N6O4/c1-18-14-20(6-7-21(18)15-30-27(36)38-28(2,3)4)24-12-13-29-26(33-24)32-22-16-31-34(17-22)23-10-8-19(9-11-23)25(35)37-5/h6-7,12-14,16-17,19,23H,8-11,15H2,1-5H3,(H,30,36)(H,29,32,33)
InChIKeySWPLAXFJYWZMPU-UHFFFAOYSA-N
XLogP5.32
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 4-[4-[[4-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]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-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[4-[[4-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate (CID 118139494) is methyl 4-[4-[[4-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[4-[[4-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[4-[[4-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(n2cc(Nc3nccc(-c4ccc(CNC(=O)OC(C)(C)C)c(C)c4)n3)cn2)CC1.
What is the InChIKey of methyl 4-[4-[[4-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate?
The InChIKey is SWPLAXFJYWZMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O4/c1-18-14-20(6-7-21(18)15-30-27(36)38-28(2,3)4)24-12-13-29-26(33-24)32-22-16-31-34(17-22)23-10-8-19(9-11-23)25(35)37-5/h6-7,12-14,16-17,19,23H,8-11,15H2,1-5H3,(H,30,36)(H,29,32,33).
What are the key properties of methyl 4-[4-[[4-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate?
methyl 4-[4-[[4-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate has a molecular weight of 520.63 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[4-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 118139494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).