methyl 4-[[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylcarbamoyl]benzoate

C37H36N8O5 — CID 146585698

IUPACmethyl 4-[[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylcarbamoyl]benzoate
SMILESCCC(Nc1ncnc2c1ncn2C1CCCCO1)c1nc2cccc(CNC(=O)c3ccc(C(=O)OC)cc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C37H36N8O5/c1-3-27(42-32-31-34(40-21-39-32)44(22-41-31)29-14-7-8-19-50-29)33-43-28-13-9-10-25(30(28)36(47)45(33)26-11-5-4-6-12-26)20-38-35(46)23-15-17-24(18-16-23)37(48)49-2/h4-6,9-13,15-18,21-22,27,29H,3,7-8,14,19-20H2,1-2H3,(H,38,46)(H,39,40,42)
InChIKeyQQBPFOLWFKAJNG-UHFFFAOYSA-N
MW672.75 g/mol
LogP5.50
Rot. Bonds10

About methyl 4-[[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylcarbamoyl]benzoate

methyl 4-[[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylcarbamoyl]benzoate (PubChem CID 146585698) has the molecular formula C37H36N8O5 and a molecular weight of 672.75 g/mol. Its IUPAC name is methyl 4-[[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylcarbamoyl]benzoate
PubChem CID146585698
Molecular FormulaC37H36N8O5
Molecular Weight672.75 g/mol
Exact Mass672.28
IUPAC Namemethyl 4-[[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylcarbamoyl]benzoate
SMILESCCC(Nc1ncnc2c1ncn2C1CCCCO1)c1nc2cccc(CNC(=O)c3ccc(C(=O)OC)cc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C37H36N8O5/c1-3-27(42-32-31-34(40-21-39-32)44(22-41-31)29-14-7-8-19-50-29)33-43-28-13-9-10-25(30(28)36(47)45(33)26-11-5-4-6-12-26)20-38-35(46)23-15-17-24(18-16-23)37(48)49-2/h4-6,9-13,15-18,21-22,27,29H,3,7-8,14,19-20H2,1-2H3,(H,38,46)(H,39,40,42)
InChIKeyQQBPFOLWFKAJNG-UHFFFAOYSA-N
XLogP5.50
TPSA155.15 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500672.75
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze methyl 4-[[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylcarbamoyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

carbanide;N-hydroxy-6-[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]pyridine-3-carboxamide;methyl 6-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylamino]pyridine-3-carboxylate;vanadium
CID 158088305
5-fluoro-2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-3-phenylquinazolin-4-one;5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one;dihydrochloride
CID 160967780
6-chloro-9-(oxan-2-yl)purine;ethyl 2-[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate;ethyl 2-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate;ethyl 2-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-1,3-benzothiazole-6-carboxylate
CID 158968809
methyl 5-fluoro-2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-3-phenylbenzimidazole-4-carboxylate
CID 77456180
8-fluoro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-2-phenylisoquinolin-1-one;8-fluoro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 159714222
3-[(1S)-1-aminopropyl]-8-fluoro-2-phenylisoquinolin-1-one;6-chloro-9-(oxan-2-yl)purine;deuterium monohydride;8-fluoro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-2-phenylisoquinolin-1-one;hydrofluoride
CID 161135736
N-[1-(7-bromo-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]-9-[(2S)-oxan-2-yl]purin-6-amine
CID 123275466
N-[1-(7-cyclopropyl-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]-9-(oxan-2-yl)purin-6-amine
CID 77456404
N-hydroxy-2-[[[4-oxo-3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]methylamino]methyl]-1,3-thiazole-4-carboxamide
CID 137368145
5-fluoro-3-phenyl-2-[(1S)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propyl]quinazolin-4-one
CID 147972305
N-hydroxy-2-[[2-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-4-oxo-3-phenylquinazolin-5-yl]methylamino]-1,3-thiazole-4-carboxamide
CID 159823187
7-[[2-[(1S)-1-aminopropyl]quinazolin-4-yl]amino]heptan-2-one;tert-butyl N-[(1S)-1-[4-(6-oxoheptylamino)quinazolin-2-yl]propyl]carbamate;6-chloro-9-(oxan-2-yl)purine;7-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]amino]heptan-2-one
CID 160575229

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylcarbamoyl]benzoate (CID 146585698) is methyl 4-[[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylcarbamoyl]benzoate is CCC(Nc1ncnc2c1ncn2C1CCCCO1)c1nc2cccc(CNC(=O)c3ccc(C(=O)OC)cc3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of methyl 4-[[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylcarbamoyl]benzoate?
The InChIKey is QQBPFOLWFKAJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N8O5/c1-3-27(42-32-31-34(40-21-39-32)44(22-41-31)29-14-7-8-19-50-29)33-43-28-13-9-10-25(30(28)36(47)45(33)26-11-5-4-6-12-26)20-38-35(46)23-15-17-24(18-16-23)37(48)49-2/h4-6,9-13,15-18,21-22,27,29H,3,7-8,14,19-20H2,1-2H3,(H,38,46)(H,39,40,42).
What are the key properties of methyl 4-[[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylcarbamoyl]benzoate?
methyl 4-[[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylcarbamoyl]benzoate has a molecular weight of 672.75 g/mol, XLogP of 5.50, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]methylcarbamoyl]benzoate is sourced from PubChem (CID 146585698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).