2-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxy-2-[1-hydroxy-4-[[4-(4-methoxyindazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]acetonitrile

C37H39N11O4 — CID 68803159

IUPAC2-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxy-2-[1-hydroxy-4-[[4-(4-methoxyindazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]acetonitrile
SMILESCOc1cccc2c1cnn2-c1ccnc(NC2CCC(O)(C(C#N)Oc3cccc4c3cnn4-c3ccnc(NC4CCC(O)CC4)n3)CC2)n1
InChIInChI=1S/C37H39N11O4/c1-51-30-6-2-4-28-26(30)21-41-47(28)33-14-19-40-36(46-33)44-24-12-16-37(50,17-13-24)32(20-38)52-31-7-3-5-29-27(31)22-42-48(29)34-15-18-39-35(45-34)43-23-8-10-25(49)11-9-23/h2-7,14-15,18-19,21-25,32,49-50H,8-13,16-17H2,1H3,(H,39,43,45)(H,40,44,46)
InChIKeyONCOIUCJYDDNHE-UHFFFAOYSA-N
MW701.79 g/mol
LogP4.73
Rot. Bonds10

About 2-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxy-2-[1-hydroxy-4-[[4-(4-methoxyindazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]acetonitrile

2-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxy-2-[1-hydroxy-4-[[4-(4-methoxyindazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]acetonitrile (PubChem CID 68803159) has the molecular formula C37H39N11O4 and a molecular weight of 701.79 g/mol. Its IUPAC name is 2-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxy-2-[1-hydroxy-4-[[4-(4-methoxyindazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxy-2-[1-hydroxy-4-[[4-(4-methoxyindazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]acetonitrile
PubChem CID68803159
Molecular FormulaC37H39N11O4
Molecular Weight701.79 g/mol
Exact Mass701.32
IUPAC Name2-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxy-2-[1-hydroxy-4-[[4-(4-methoxyindazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]acetonitrile
SMILESCOc1cccc2c1cnn2-c1ccnc(NC2CCC(O)(C(C#N)Oc3cccc4c3cnn4-c3ccnc(NC4CCC(O)CC4)n3)CC2)n1
InChIInChI=1S/C37H39N11O4/c1-51-30-6-2-4-28-26(30)21-41-47(28)33-14-19-40-36(46-33)44-24-12-16-37(50,17-13-24)32(20-38)52-31-7-3-5-29-27(31)22-42-48(29)34-15-18-39-35(45-34)43-23-8-10-25(49)11-9-23/h2-7,14-15,18-19,21-25,32,49-50H,8-13,16-17H2,1H3,(H,39,43,45)(H,40,44,46)
InChIKeyONCOIUCJYDDNHE-UHFFFAOYSA-N
XLogP4.73
TPSA193.97 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.79
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 2-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxy-2-[1-hydroxy-4-[[4-(4-methoxyindazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]acetonitrile 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]oxy-2-[1-hydroxy-4-[[4-(4-methoxyindazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]acetonitrile?
The IUPAC name of 2-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxy-2-[1-hydroxy-4-[[4-(4-methoxyindazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]acetonitrile (CID 68803159) is 2-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxy-2-[1-hydroxy-4-[[4-(4-methoxyindazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]acetonitrile.
What is the SMILES notation for 2-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxy-2-[1-hydroxy-4-[[4-(4-methoxyindazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]acetonitrile?
The canonical SMILES for 2-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxy-2-[1-hydroxy-4-[[4-(4-methoxyindazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]acetonitrile is COc1cccc2c1cnn2-c1ccnc(NC2CCC(O)(C(C#N)Oc3cccc4c3cnn4-c3ccnc(NC4CCC(O)CC4)n3)CC2)n1.
What is the InChIKey of 2-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxy-2-[1-hydroxy-4-[[4-(4-methoxyindazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]acetonitrile?
The InChIKey is ONCOIUCJYDDNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N11O4/c1-51-30-6-2-4-28-26(30)21-41-47(28)33-14-19-40-36(46-33)44-24-12-16-37(50,17-13-24)32(20-38)52-31-7-3-5-29-27(31)22-42-48(29)34-15-18-39-35(45-34)43-23-8-10-25(49)11-9-23/h2-7,14-15,18-19,21-25,32,49-50H,8-13,16-17H2,1H3,(H,39,43,45)(H,40,44,46).
What are the key properties of 2-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxy-2-[1-hydroxy-4-[[4-(4-methoxyindazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]acetonitrile?
2-[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl]oxy-2-[1-hydroxy-4-[[4-(4-methoxyindazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]acetonitrile has a molecular weight of 701.79 g/mol, XLogP of 4.73, 10 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]oxy-2-[1-hydroxy-4-[[4-(4-methoxyindazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]acetonitrile is sourced from PubChem (CID 68803159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).