2-[2-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-5-methyl-1-phenylpyrazol-3-yl]amino]ethoxy]ethanol;2-[2-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-5-methyl-1-phenylpyrazol-3-yl]amino]ethylamino]ethanol;4-[[4-[3-(2-isocyanoethylamino)-5-methyl-1-phenylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;3-[[5-methyl-4-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]-1-phenylpyrazol-3-yl]amino]propan-1-ol

C95H124N26O5 — CID 157184399

IUPAC2-[2-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-5-methyl-1-phenylpyrazol-3-yl]amino]ethoxy]ethanol;2-[2-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-5-methyl-1-phenylpyrazol-3-yl]amino]ethylamino]ethanol;4-[[4-[3-(2-isocyanoethylamino)-5-methyl-1-phenylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;3-[[5-methyl-4-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]-1-phenylpyrazol-3-yl]amino]propan-1-ol
SMILESCc1c(-c2ccnc(NC3CCC(C)CC3)n2)c(NCCCO)nn1-c1ccccc1.Cc1c(-c2ccnc(NC3CCCCC3)n2)c(NCCNCCO)nn1-c1ccccc1.Cc1c(-c2ccnc(NC3CCCCC3)n2)c(NCCOCCO)nn1-c1ccccc1.[C-]#[N+]CCNc1nn(-c2ccccc2)c(C)c1-c1ccnc(NC2CCC(O)CC2)n1
InChIInChI=1S/C24H33N7O.C24H32N6O2.C24H32N6O.C23H27N7O/c1-18-22(21-12-13-27-24(29-21)28-19-8-4-2-5-9-19)23(26-15-14-25-16-17-32)30-31(18)20-10-6-3-7-11-20;1-18-22(21-12-13-26-24(28-21)27-19-8-4-2-5-9-19)23(25-14-16-32-17-15-31)29-30(18)20-10-6-3-7-11-20;1-17-9-11-19(12-10-17)27-24-26-15-13-21(28-24)22-18(2)30(20-7-4-3-5-8-20)29-23(22)25-14-6-16-31;1-16-21(20-12-13-26-23(28-20)27-17-8-10-19(31)11-9-17)22(25-15-14-24-2)29-30(16)18-6-4-3-5-7-18/h3,6-7,10-13,19,25,32H,2,4-5,8-9,14-17H2,1H3,(H,26,30)(H,27,28,29);3,6-7,10-13,19,31H,2,4-5,8-9,14-17H2,1H3,(H,25,29)(H,26,27,28);3-5,7-8,13,15,17,19,31H,6,9-12,14,16H2,1-2H3,(H,25,29)(H,26,27,28);3-7,12-13,17,19,31H,8-11,14-15H2,1H3,(H,25,29)(H,26,27,28)
InChIKeyAOYHIXFBSCXBMU-UHFFFAOYSA-N
MW1710.21 g/mol
LogP15.29
Rot. Bonds35

About 2-[2-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-5-methyl-1-phenylpyrazol-3-yl]amino]ethoxy]ethanol;2-[2-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-5-methyl-1-phenylpyrazol-3-yl]amino]ethylamino]ethanol;4-[[4-[3-(2-isocyanoethylamino)-5-methyl-1-phenylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;3-[[5-methyl-4-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]-1-phenylpyrazol-3-yl]amino]propan-1-ol

2-[2-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-5-methyl-1-phenylpyrazol-3-yl]amino]ethoxy]ethanol;2-[2-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-5-methyl-1-phenylpyrazol-3-yl]amino]ethylamino]ethanol;4-[[4-[3-(2-isocyanoethylamino)-5-methyl-1-phenylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;3-[[5-methyl-4-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]-1-phenylpyrazol-3-yl]amino]propan-1-ol (PubChem CID 157184399) has the molecular formula C95H124N26O5 and a molecular weight of 1710.21 g/mol. Its IUPAC name is 2-[2-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-5-methyl-1-phenylpyrazol-3-yl]amino]ethoxy]ethanol;2-[2-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-5-methyl-1-phenylpyrazol-3-yl]amino]ethylamino]ethanol;4-[[4-[3-(2-isocyanoethylamino)-5-methyl-1-phenylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;3-[[5-methyl-4-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]-1-phenylpyrazol-3-yl]amino]propan-1-ol.

Molecular Properties

Compound Name2-[2-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-5-methyl-1-phenylpyrazol-3-yl]amino]ethoxy]ethanol;2-[2-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-5-methyl-1-phenylpyrazol-3-yl]amino]ethylamino]ethanol;4-[[4-[3-(2-isocyanoethylamino)-5-methyl-1-phenylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;3-[[5-methyl-4-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]-1-phenylpyrazol-3-yl]amino]propan-1-ol
PubChem CID157184399
Molecular FormulaC95H124N26O5
Molecular Weight1710.21 g/mol
Exact Mass1709.02
IUPAC Name2-[2-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-5-methyl-1-phenylpyrazol-3-yl]amino]ethoxy]ethanol;2-[2-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-5-methyl-1-phenylpyrazol-3-yl]amino]ethylamino]ethanol;4-[[4-[3-(2-isocyanoethylamino)-5-methyl-1-phenylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;3-[[5-methyl-4-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]-1-phenylpyrazol-3-yl]amino]propan-1-ol
SMILESCc1c(-c2ccnc(NC3CCC(C)CC3)n2)c(NCCCO)nn1-c1ccccc1.Cc1c(-c2ccnc(NC3CCCCC3)n2)c(NCCNCCO)nn1-c1ccccc1.Cc1c(-c2ccnc(NC3CCCCC3)n2)c(NCCOCCO)nn1-c1ccccc1.[C-]#[N+]CCNc1nn(-c2ccccc2)c(C)c1-c1ccnc(NC2CCC(O)CC2)n1
InChIInChI=1S/C24H33N7O.C24H32N6O2.C24H32N6O.C23H27N7O/c1-18-22(21-12-13-27-24(29-21)28-19-8-4-2-5-9-19)23(26-15-14-25-16-17-32)30-31(18)20-10-6-3-7-11-20;1-18-22(21-12-13-26-24(28-21)27-19-8-4-2-5-9-19)23(25-14-16-32-17-15-31)29-30(18)20-10-6-3-7-11-20;1-17-9-11-19(12-10-17)27-24-26-15-13-21(28-24)22-18(2)30(20-7-4-3-5-8-20)29-23(22)25-14-6-16-31;1-16-21(20-12-13-26-23(28-20)27-17-8-10-19(31)11-9-17)22(25-15-14-24-2)29-30(16)18-6-4-3-5-7-18/h3,6-7,10-13,19,25,32H,2,4-5,8-9,14-17H2,1H3,(H,26,30)(H,27,28,29);3,6-7,10-13,19,31H,2,4-5,8-9,14-17H2,1H3,(H,25,29)(H,26,27,28);3-5,7-8,13,15,17,19,31H,6,9-12,14,16H2,1-2H3,(H,25,29)(H,26,27,28);3-7,12-13,17,19,31H,8-11,14-15H2,1H3,(H,25,29)(H,26,27,28)
InChIKeyAOYHIXFBSCXBMU-UHFFFAOYSA-N
XLogP15.29
TPSA377.18 Ų
H-Bond Donors13
H-Bond Acceptors30
Rotatable Bonds35
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001710.21
LogP ≤ 515.29
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-[2-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-5-methyl-1-phenylpyrazol-3-yl]amino]ethoxy]ethanol;2-[2-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-5-methyl-1-phenylpyrazol-3-yl]amino]ethylamino]ethanol;4-[[4-[3-(2-isocyanoethylamino)-5-methyl-1-phenylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;3-[[5-methyl-4-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]-1-phenylpyrazol-3-yl]amino]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-5-methyl-1-phenylpyrazol-3-yl]amino]ethoxy]ethanol;2-[2-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-5-methyl-1-phenylpyrazol-3-yl]amino]ethylamino]ethanol;4-[[4-[3-(2-isocyanoethylamino)-5-methyl-1-phenylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;3-[[5-methyl-4-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]-1-phenylpyrazol-3-yl]amino]propan-1-ol?
The IUPAC name of 2-[2-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-5-methyl-1-phenylpyrazol-3-yl]amino]ethoxy]ethanol;2-[2-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-5-methyl-1-phenylpyrazol-3-yl]amino]ethylamino]ethanol;4-[[4-[3-(2-isocyanoethylamino)-5-methyl-1-phenylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;3-[[5-methyl-4-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]-1-phenylpyrazol-3-yl]amino]propan-1-ol (CID 157184399) is 2-[2-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-5-methyl-1-phenylpyrazol-3-yl]amino]ethoxy]ethanol;2-[2-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-5-methyl-1-phenylpyrazol-3-yl]amino]ethylamino]ethanol;4-[[4-[3-(2-isocyanoethylamino)-5-methyl-1-phenylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;3-[[5-methyl-4-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]-1-phenylpyrazol-3-yl]amino]propan-1-ol.
What is the SMILES notation for 2-[2-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-5-methyl-1-phenylpyrazol-3-yl]amino]ethoxy]ethanol;2-[2-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-5-methyl-1-phenylpyrazol-3-yl]amino]ethylamino]ethanol;4-[[4-[3-(2-isocyanoethylamino)-5-methyl-1-phenylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;3-[[5-methyl-4-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]-1-phenylpyrazol-3-yl]amino]propan-1-ol?
The canonical SMILES for 2-[2-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-5-methyl-1-phenylpyrazol-3-yl]amino]ethoxy]ethanol;2-[2-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-5-methyl-1-phenylpyrazol-3-yl]amino]ethylamino]ethanol;4-[[4-[3-(2-isocyanoethylamino)-5-methyl-1-phenylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;3-[[5-methyl-4-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]-1-phenylpyrazol-3-yl]amino]propan-1-ol is Cc1c(-c2ccnc(NC3CCC(C)CC3)n2)c(NCCCO)nn1-c1ccccc1.Cc1c(-c2ccnc(NC3CCCCC3)n2)c(NCCNCCO)nn1-c1ccccc1.Cc1c(-c2ccnc(NC3CCCCC3)n2)c(NCCOCCO)nn1-c1ccccc1.[C-]#[N+]CCNc1nn(-c2ccccc2)c(C)c1-c1ccnc(NC2CCC(O)CC2)n1.
What is the InChIKey of 2-[2-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-5-methyl-1-phenylpyrazol-3-yl]amino]ethoxy]ethanol;2-[2-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-5-methyl-1-phenylpyrazol-3-yl]amino]ethylamino]ethanol;4-[[4-[3-(2-isocyanoethylamino)-5-methyl-1-phenylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;3-[[5-methyl-4-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]-1-phenylpyrazol-3-yl]amino]propan-1-ol?
The InChIKey is AOYHIXFBSCXBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O.C24H32N6O2.C24H32N6O.C23H27N7O/c1-18-22(21-12-13-27-24(29-21)28-19-8-4-2-5-9-19)23(26-15-14-25-16-17-32)30-31(18)20-10-6-3-7-11-20;1-18-22(21-12-13-26-24(28-21)27-19-8-4-2-5-9-19)23(25-14-16-32-17-15-31)29-30(18)20-10-6-3-7-11-20;1-17-9-11-19(12-10-17)27-24-26-15-13-21(28-24)22-18(2)30(20-7-4-3-5-8-20)29-23(22)25-14-6-16-31;1-16-21(20-12-13-26-23(28-20)27-17-8-10-19(31)11-9-17)22(25-15-14-24-2)29-30(16)18-6-4-3-5-7-18/h3,6-7,10-13,19,25,32H,2,4-5,8-9,14-17H2,1H3,(H,26,30)(H,27,28,29);3,6-7,10-13,19,31H,2,4-5,8-9,14-17H2,1H3,(H,25,29)(H,26,27,28);3-5,7-8,13,15,17,19,31H,6,9-12,14,16H2,1-2H3,(H,25,29)(H,26,27,28);3-7,12-13,17,19,31H,8-11,14-15H2,1H3,(H,25,29)(H,26,27,28).
What are the key properties of 2-[2-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-5-methyl-1-phenylpyrazol-3-yl]amino]ethoxy]ethanol;2-[2-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-5-methyl-1-phenylpyrazol-3-yl]amino]ethylamino]ethanol;4-[[4-[3-(2-isocyanoethylamino)-5-methyl-1-phenylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;3-[[5-methyl-4-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]-1-phenylpyrazol-3-yl]amino]propan-1-ol?
2-[2-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-5-methyl-1-phenylpyrazol-3-yl]amino]ethoxy]ethanol;2-[2-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-5-methyl-1-phenylpyrazol-3-yl]amino]ethylamino]ethanol;4-[[4-[3-(2-isocyanoethylamino)-5-methyl-1-phenylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;3-[[5-methyl-4-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]-1-phenylpyrazol-3-yl]amino]propan-1-ol has a molecular weight of 1710.21 g/mol, XLogP of 15.29, 35 rotatable bonds, 13 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-5-methyl-1-phenylpyrazol-3-yl]amino]ethoxy]ethanol;2-[2-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-5-methyl-1-phenylpyrazol-3-yl]amino]ethylamino]ethanol;4-[[4-[3-(2-isocyanoethylamino)-5-methyl-1-phenylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol;3-[[5-methyl-4-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]-1-phenylpyrazol-3-yl]amino]propan-1-ol is sourced from PubChem (CID 157184399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).