tert-butyl 2-[1-butyl-2-[3-(diaminomethylideneamino)phenoxy]purin-6-yl]oxy-4-cyanobenzoate

C28H30N8O4 — CID 151402620

IUPACtert-butyl 2-[1-butyl-2-[3-(diaminomethylideneamino)phenoxy]purin-6-yl]oxy-4-cyanobenzoate
SMILESCCCCn1c(Oc2cccc(N=C(N)N)c2)nc2ncnc-2c1Oc1cc(C#N)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C28H30N8O4/c1-5-6-12-36-24(39-21-13-17(15-29)10-11-20(21)25(37)40-28(2,3)4)22-23(33-16-32-22)35-27(36)38-19-9-7-8-18(14-19)34-26(30)31/h7-11,13-14,16H,5-6,12H2,1-4H3,(H4,30,31,34)
InChIKeyOWVBMMGBJHMAME-UHFFFAOYSA-N
MW542.60 g/mol
LogP4.89
Rot. Bonds9

About tert-butyl 2-[1-butyl-2-[3-(diaminomethylideneamino)phenoxy]purin-6-yl]oxy-4-cyanobenzoate

tert-butyl 2-[1-butyl-2-[3-(diaminomethylideneamino)phenoxy]purin-6-yl]oxy-4-cyanobenzoate (PubChem CID 151402620) has the molecular formula C28H30N8O4 and a molecular weight of 542.60 g/mol. Its IUPAC name is tert-butyl 2-[1-butyl-2-[3-(diaminomethylideneamino)phenoxy]purin-6-yl]oxy-4-cyanobenzoate.

Molecular Properties

Compound Nametert-butyl 2-[1-butyl-2-[3-(diaminomethylideneamino)phenoxy]purin-6-yl]oxy-4-cyanobenzoate
PubChem CID151402620
Molecular FormulaC28H30N8O4
Molecular Weight542.60 g/mol
Exact Mass542.24
IUPAC Nametert-butyl 2-[1-butyl-2-[3-(diaminomethylideneamino)phenoxy]purin-6-yl]oxy-4-cyanobenzoate
SMILESCCCCn1c(Oc2cccc(N=C(N)N)c2)nc2ncnc-2c1Oc1cc(C#N)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C28H30N8O4/c1-5-6-12-36-24(39-21-13-17(15-29)10-11-20(21)25(37)40-28(2,3)4)22-23(33-16-32-22)35-27(36)38-19-9-7-8-18(14-19)34-26(30)31/h7-11,13-14,16H,5-6,12H2,1-4H3,(H4,30,31,34)
InChIKeyOWVBMMGBJHMAME-UHFFFAOYSA-N
XLogP4.89
TPSA176.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.60
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[6-[5-cyano-2-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-[3-(diaminomethylideneamino)phenoxy]-5-nitropyrimidin-4-yl]amino]-3-hydroxypropanoic acid
CID 22102680
tert-butyl 4-cyano-2-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzoate
CID 57017056
2-[6-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-[3-(diaminomethylideneamino)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-cyanobenzoic acid
CID 21469137
2-[3-[2-(2-amino-5-cyanophenoxy)-9-benzyl-8-methylpurin-6-yl]oxyphenyl]guanidine
CID 142643041
9-butyl-6-cyano-N'-[3-(trifluoromethyl)phenyl]carbazole-3-carboximidamide
CID 21394884
tert-butyl 5-cyano-2-iodobenzoate
CID 57468510
4-cyano-2-[[2-[3-(diaminomethylideneamino)phenoxy]-7-(2,3-dihydro-1H-indol-3-ylmethyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]benzoic acid
CID 22102660
tert-butyl 2-[6-(benzylamino)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-cyanobenzoate
CID 18916785
methyl 4-cyano-2-methoxybenzoate;methyl 4-(N'-hydroxycarbamimidoyl)-2-methoxybenzoate
CID 160553663
tert-butyl 3-[5-carbamoyl-6-[4-(3-cyanophenoxy)phenoxy]-2-pyridinyl]pyrrolidine-1-carboxylate
CID 118043220
tert-butyl N-[N-(3-cyanophenyl)-C-methylcarbonimidoyl]carbamate
CID 137215069
tert-butyl 3-[6-(benzylamino)-2-(5-cyano-2-ethoxyphenoxy)-5-nitropyrimidin-4-yl]oxybenzoate
CID 18916975

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-butyl-2-[3-(diaminomethylideneamino)phenoxy]purin-6-yl]oxy-4-cyanobenzoate?
The IUPAC name of tert-butyl 2-[1-butyl-2-[3-(diaminomethylideneamino)phenoxy]purin-6-yl]oxy-4-cyanobenzoate (CID 151402620) is tert-butyl 2-[1-butyl-2-[3-(diaminomethylideneamino)phenoxy]purin-6-yl]oxy-4-cyanobenzoate.
What is the SMILES notation for tert-butyl 2-[1-butyl-2-[3-(diaminomethylideneamino)phenoxy]purin-6-yl]oxy-4-cyanobenzoate?
The canonical SMILES for tert-butyl 2-[1-butyl-2-[3-(diaminomethylideneamino)phenoxy]purin-6-yl]oxy-4-cyanobenzoate is CCCCn1c(Oc2cccc(N=C(N)N)c2)nc2ncnc-2c1Oc1cc(C#N)ccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[1-butyl-2-[3-(diaminomethylideneamino)phenoxy]purin-6-yl]oxy-4-cyanobenzoate?
The InChIKey is OWVBMMGBJHMAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O4/c1-5-6-12-36-24(39-21-13-17(15-29)10-11-20(21)25(37)40-28(2,3)4)22-23(33-16-32-22)35-27(36)38-19-9-7-8-18(14-19)34-26(30)31/h7-11,13-14,16H,5-6,12H2,1-4H3,(H4,30,31,34).
What are the key properties of tert-butyl 2-[1-butyl-2-[3-(diaminomethylideneamino)phenoxy]purin-6-yl]oxy-4-cyanobenzoate?
tert-butyl 2-[1-butyl-2-[3-(diaminomethylideneamino)phenoxy]purin-6-yl]oxy-4-cyanobenzoate has a molecular weight of 542.60 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-butyl-2-[3-(diaminomethylideneamino)phenoxy]purin-6-yl]oxy-4-cyanobenzoate is sourced from PubChem (CID 151402620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).