[2-methyl-1-[2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]oxypyrimidin-4-yl]amino]ethylamino]propan-2-yl] formate

C26H35F3N6O4 — CID 155191209

IUPAC[2-methyl-1-[2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]oxypyrimidin-4-yl]amino]ethylamino]propan-2-yl] formate
SMILESCc1ccc(NC(=O)NC2CCC(Oc3cc(NCCNCC(C)(C)OC=O)ncn3)CC2)cc1C(F)(F)F
InChIInChI=1S/C26H35F3N6O4/c1-17-4-5-19(12-21(17)26(27,28)29)35-24(37)34-18-6-8-20(9-7-18)39-23-13-22(32-15-33-23)31-11-10-30-14-25(2,3)38-16-36/h4-5,12-13,15-16,18,20,30H,6-11,14H2,1-3H3,(H,31,32,33)(H2,34,35,37)
InChIKeyGIYCBOWRFHRDFM-UHFFFAOYSA-N
MW552.60 g/mol
LogP4.27
Rot. Bonds12

About [2-methyl-1-[2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]oxypyrimidin-4-yl]amino]ethylamino]propan-2-yl] formate

[2-methyl-1-[2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]oxypyrimidin-4-yl]amino]ethylamino]propan-2-yl] formate (PubChem CID 155191209) has the molecular formula C26H35F3N6O4 and a molecular weight of 552.60 g/mol. Its IUPAC name is [2-methyl-1-[2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]oxypyrimidin-4-yl]amino]ethylamino]propan-2-yl] formate.

Molecular Properties

Compound Name[2-methyl-1-[2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]oxypyrimidin-4-yl]amino]ethylamino]propan-2-yl] formate
PubChem CID155191209
Molecular FormulaC26H35F3N6O4
Molecular Weight552.60 g/mol
Exact Mass552.27
IUPAC Name[2-methyl-1-[2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]oxypyrimidin-4-yl]amino]ethylamino]propan-2-yl] formate
SMILESCc1ccc(NC(=O)NC2CCC(Oc3cc(NCCNCC(C)(C)OC=O)ncn3)CC2)cc1C(F)(F)F
InChIInChI=1S/C26H35F3N6O4/c1-17-4-5-19(12-21(17)26(27,28)29)35-24(37)34-18-6-8-20(9-7-18)39-23-13-22(32-15-33-23)31-11-10-30-14-25(2,3)38-16-36/h4-5,12-13,15-16,18,20,30H,6-11,14H2,1-3H3,(H,31,32,33)(H2,34,35,37)
InChIKeyGIYCBOWRFHRDFM-UHFFFAOYSA-N
XLogP4.27
TPSA126.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.60
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]oxypyrimidin-4-yl]amino]ethylamino]propan-2-yl] formate?
The IUPAC name of [2-methyl-1-[2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]oxypyrimidin-4-yl]amino]ethylamino]propan-2-yl] formate (CID 155191209) is [2-methyl-1-[2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]oxypyrimidin-4-yl]amino]ethylamino]propan-2-yl] formate.
What is the SMILES notation for [2-methyl-1-[2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]oxypyrimidin-4-yl]amino]ethylamino]propan-2-yl] formate?
The canonical SMILES for [2-methyl-1-[2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]oxypyrimidin-4-yl]amino]ethylamino]propan-2-yl] formate is Cc1ccc(NC(=O)NC2CCC(Oc3cc(NCCNCC(C)(C)OC=O)ncn3)CC2)cc1C(F)(F)F.
What is the InChIKey of [2-methyl-1-[2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]oxypyrimidin-4-yl]amino]ethylamino]propan-2-yl] formate?
The InChIKey is GIYCBOWRFHRDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F3N6O4/c1-17-4-5-19(12-21(17)26(27,28)29)35-24(37)34-18-6-8-20(9-7-18)39-23-13-22(32-15-33-23)31-11-10-30-14-25(2,3)38-16-36/h4-5,12-13,15-16,18,20,30H,6-11,14H2,1-3H3,(H,31,32,33)(H2,34,35,37).
What are the key properties of [2-methyl-1-[2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]oxypyrimidin-4-yl]amino]ethylamino]propan-2-yl] formate?
[2-methyl-1-[2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]oxypyrimidin-4-yl]amino]ethylamino]propan-2-yl] formate has a molecular weight of 552.60 g/mol, XLogP of 4.27, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-[2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]oxypyrimidin-4-yl]amino]ethylamino]propan-2-yl] formate is sourced from PubChem (CID 155191209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).