methyl 4-[4-amino-5-(3-phenylmethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate

C26H27N5O3 — CID 11496264

IUPACmethyl 4-[4-amino-5-(3-phenylmethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2nc(-c3cccc(OCc4ccccc4)c3)c3c(N)ncnn23)CC1
InChIInChI=1S/C26H27N5O3/c1-33-26(32)19-12-10-18(11-13-19)25-30-22(23-24(27)28-16-29-31(23)25)20-8-5-9-21(14-20)34-15-17-6-3-2-4-7-17/h2-9,14,16,18-19H,10-13,15H2,1H3,(H2,27,28,29)
InChIKeyZHAADPBSSBMBPX-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.40
Rot. Bonds6

About methyl 4-[4-amino-5-(3-phenylmethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate

methyl 4-[4-amino-5-(3-phenylmethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate (PubChem CID 11496264) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is methyl 4-[4-amino-5-(3-phenylmethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-amino-5-(3-phenylmethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate
PubChem CID11496264
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Namemethyl 4-[4-amino-5-(3-phenylmethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2nc(-c3cccc(OCc4ccccc4)c3)c3c(N)ncnn23)CC1
InChIInChI=1S/C26H27N5O3/c1-33-26(32)19-12-10-18(11-13-19)25-30-22(23-24(27)28-16-29-31(23)25)20-8-5-9-21(14-20)34-15-17-6-3-2-4-7-17/h2-9,14,16,18-19H,10-13,15H2,1H3,(H2,27,28,29)
InChIKeyZHAADPBSSBMBPX-UHFFFAOYSA-N
XLogP4.40
TPSA104.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-amino-5-(3-phenylmethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[4-amino-5-(3-phenylmethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate (CID 11496264) is methyl 4-[4-amino-5-(3-phenylmethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[4-amino-5-(3-phenylmethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[4-amino-5-(3-phenylmethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(c2nc(-c3cccc(OCc4ccccc4)c3)c3c(N)ncnn23)CC1.
What is the InChIKey of methyl 4-[4-amino-5-(3-phenylmethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate?
The InChIKey is ZHAADPBSSBMBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-33-26(32)19-12-10-18(11-13-19)25-30-22(23-24(27)28-16-29-31(23)25)20-8-5-9-21(14-20)34-15-17-6-3-2-4-7-17/h2-9,14,16,18-19H,10-13,15H2,1H3,(H2,27,28,29).
What are the key properties of methyl 4-[4-amino-5-(3-phenylmethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate?
methyl 4-[4-amino-5-(3-phenylmethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate has a molecular weight of 457.53 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-amino-5-(3-phenylmethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 11496264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).