2-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxyacetonitrile;4-[[4-(4-methoxyindazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol

C37H41N11O4 — CID 68803158

IUPAC2-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxyacetonitrile;4-[[4-(4-methoxyindazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESCOc1cccc2c1cnn2-c1ccnc(NC2CCC(O)CC2)n1.N#CCOc1cccc2c1cnn2-c1ccnc(NC2CCC(O)CC2)n1
InChIInChI=1S/C19H20N6O2.C18H21N5O2/c20-9-11-27-17-3-1-2-16-15(17)12-22-25(16)18-8-10-21-19(24-18)23-13-4-6-14(26)7-5-13;1-25-16-4-2-3-15-14(16)11-20-23(15)17-9-10-19-18(22-17)21-12-5-7-13(24)8-6-12/h1-3,8,10,12-14,26H,4-7,11H2,(H,21,23,24);2-4,9-13,24H,5-8H2,1H3,(H,19,21,22)
InChIKeyUTVGWEVIGXTBMB-UHFFFAOYSA-N
MW703.81 g/mol
LogP4.97
Rot. Bonds9

About 2-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxyacetonitrile;4-[[4-(4-methoxyindazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol

2-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxyacetonitrile;4-[[4-(4-methoxyindazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol (PubChem CID 68803158) has the molecular formula C37H41N11O4 and a molecular weight of 703.81 g/mol. Its IUPAC name is 2-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxyacetonitrile;4-[[4-(4-methoxyindazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name2-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxyacetonitrile;4-[[4-(4-methoxyindazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol
PubChem CID68803158
Molecular FormulaC37H41N11O4
Molecular Weight703.81 g/mol
Exact Mass703.33
IUPAC Name2-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxyacetonitrile;4-[[4-(4-methoxyindazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESCOc1cccc2c1cnn2-c1ccnc(NC2CCC(O)CC2)n1.N#CCOc1cccc2c1cnn2-c1ccnc(NC2CCC(O)CC2)n1
InChIInChI=1S/C19H20N6O2.C18H21N5O2/c20-9-11-27-17-3-1-2-16-15(17)12-22-25(16)18-8-10-21-19(24-18)23-13-4-6-14(26)7-5-13;1-25-16-4-2-3-15-14(16)11-20-23(15)17-9-10-19-18(22-17)21-12-5-7-13(24)8-6-12/h1-3,8,10,12-14,26H,4-7,11H2,(H,21,23,24);2-4,9-13,24H,5-8H2,1H3,(H,19,21,22)
InChIKeyUTVGWEVIGXTBMB-UHFFFAOYSA-N
XLogP4.97
TPSA193.97 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.81
LogP ≤ 54.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 2-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxyacetonitrile;4-[[4-(4-methoxyindazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxyacetonitrile;4-[[4-(4-methoxyindazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 2-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxyacetonitrile;4-[[4-(4-methoxyindazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol (CID 68803158) is 2-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxyacetonitrile;4-[[4-(4-methoxyindazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 2-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxyacetonitrile;4-[[4-(4-methoxyindazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 2-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxyacetonitrile;4-[[4-(4-methoxyindazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol is COc1cccc2c1cnn2-c1ccnc(NC2CCC(O)CC2)n1.N#CCOc1cccc2c1cnn2-c1ccnc(NC2CCC(O)CC2)n1.
What is the InChIKey of 2-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxyacetonitrile;4-[[4-(4-methoxyindazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is UTVGWEVIGXTBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2.C18H21N5O2/c20-9-11-27-17-3-1-2-16-15(17)12-22-25(16)18-8-10-21-19(24-18)23-13-4-6-14(26)7-5-13;1-25-16-4-2-3-15-14(16)11-20-23(15)17-9-10-19-18(22-17)21-12-5-7-13(24)8-6-12/h1-3,8,10,12-14,26H,4-7,11H2,(H,21,23,24);2-4,9-13,24H,5-8H2,1H3,(H,19,21,22).
What are the key properties of 2-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxyacetonitrile;4-[[4-(4-methoxyindazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol?
2-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxyacetonitrile;4-[[4-(4-methoxyindazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 703.81 g/mol, XLogP of 4.97, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxyacetonitrile;4-[[4-(4-methoxyindazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 68803158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).