[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl] cyanate

C18H18N6O2 — CID 24812796

IUPAC[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl] cyanate
SMILESN#COc1cccc2c1cnn2-c1ccnc(NC2CCC(O)CC2)n1
InChIInChI=1S/C18H18N6O2/c19-11-26-16-3-1-2-15-14(16)10-21-24(15)17-8-9-20-18(23-17)22-12-4-6-13(25)7-5-12/h1-3,8-10,12-13,25H,4-7H2,(H,20,22,23)
InChIKeyHSWFMWBARIYGPY-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.39
Rot. Bonds4

About [1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl] cyanate

[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl] cyanate (PubChem CID 24812796) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is [1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl] cyanate.

Molecular Properties

Compound Name[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl] cyanate
PubChem CID24812796
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Name[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl] cyanate
SMILESN#COc1cccc2c1cnn2-c1ccnc(NC2CCC(O)CC2)n1
InChIInChI=1S/C18H18N6O2/c19-11-26-16-3-1-2-15-14(16)10-21-24(15)17-8-9-20-18(23-17)22-12-4-6-13(25)7-5-12/h1-3,8-10,12-13,25H,4-7H2,(H,20,22,23)
InChIKeyHSWFMWBARIYGPY-UHFFFAOYSA-N
XLogP2.39
TPSA108.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl] cyanate?
The IUPAC name of [1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl] cyanate (CID 24812796) is [1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl] cyanate.
What is the SMILES notation for [1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl] cyanate?
The canonical SMILES for [1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl] cyanate is N#COc1cccc2c1cnn2-c1ccnc(NC2CCC(O)CC2)n1.
What is the InChIKey of [1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl] cyanate?
The InChIKey is HSWFMWBARIYGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2/c19-11-26-16-3-1-2-15-14(16)10-21-24(15)17-8-9-20-18(23-17)22-12-4-6-13(25)7-5-12/h1-3,8-10,12-13,25H,4-7H2,(H,20,22,23).
What are the key properties of [1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl] cyanate?
[1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl] cyanate has a molecular weight of 350.38 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indazol-4-yl] cyanate is sourced from PubChem (CID 24812796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).