5-cyclobutyl-3-[2-(3,5-dichlorophenyl)imidazol-1-yl]-6-ethyl-8,11-dimethyl-8,9-dihydro-6H-[1,3]diazepino[1,2-f]pteridine

C27H29Cl2N7 — CID 123350271

IUPAC5-cyclobutyl-3-[2-(3,5-dichlorophenyl)imidazol-1-yl]-6-ethyl-8,11-dimethyl-8,9-dihydro-6H-[1,3]diazepino[1,2-f]pteridine
SMILESCCC1C2=NC(C)CC=C(C)N2c2cnc(-n3ccnc3-c3cc(Cl)cc(Cl)c3)nc2N1C1CCC1
InChIInChI=1S/C27H29Cl2N7/c1-4-22-25-32-16(2)8-9-17(3)35(25)23-15-31-27(33-26(23)36(22)21-6-5-7-21)34-11-10-30-24(34)18-12-19(28)14-20(29)13-18/h9-16,21-22H,4-8H2,1-3H3
InChIKeyIINYNTOELTXTBE-UHFFFAOYSA-N
MW522.48 g/mol
LogP6.69
Rot. Bonds4

About 5-cyclobutyl-3-[2-(3,5-dichlorophenyl)imidazol-1-yl]-6-ethyl-8,11-dimethyl-8,9-dihydro-6H-[1,3]diazepino[1,2-f]pteridine

5-cyclobutyl-3-[2-(3,5-dichlorophenyl)imidazol-1-yl]-6-ethyl-8,11-dimethyl-8,9-dihydro-6H-[1,3]diazepino[1,2-f]pteridine (PubChem CID 123350271) has the molecular formula C27H29Cl2N7 and a molecular weight of 522.48 g/mol. Its IUPAC name is 5-cyclobutyl-3-[2-(3,5-dichlorophenyl)imidazol-1-yl]-6-ethyl-8,11-dimethyl-8,9-dihydro-6H-[1,3]diazepino[1,2-f]pteridine.

Molecular Properties

Compound Name5-cyclobutyl-3-[2-(3,5-dichlorophenyl)imidazol-1-yl]-6-ethyl-8,11-dimethyl-8,9-dihydro-6H-[1,3]diazepino[1,2-f]pteridine
PubChem CID123350271
Molecular FormulaC27H29Cl2N7
Molecular Weight522.48 g/mol
Exact Mass521.19
IUPAC Name5-cyclobutyl-3-[2-(3,5-dichlorophenyl)imidazol-1-yl]-6-ethyl-8,11-dimethyl-8,9-dihydro-6H-[1,3]diazepino[1,2-f]pteridine
SMILESCCC1C2=NC(C)CC=C(C)N2c2cnc(-n3ccnc3-c3cc(Cl)cc(Cl)c3)nc2N1C1CCC1
InChIInChI=1S/C27H29Cl2N7/c1-4-22-25-32-16(2)8-9-17(3)35(25)23-15-31-27(33-26(23)36(22)21-6-5-7-21)34-11-10-30-24(34)18-12-19(28)14-20(29)13-18/h9-16,21-22H,4-8H2,1-3H3
InChIKeyIINYNTOELTXTBE-UHFFFAOYSA-N
XLogP6.69
TPSA62.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.48
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-cyclobutyl-3-[2-(3,5-dichlorophenyl)imidazol-1-yl]-6-ethyl-8,11-dimethyl-8,9-dihydro-6H-[1,3]diazepino[1,2-f]pteridine with MolForge

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Related Compounds

8-cyclobutyl-2-[2-(3,5-dichlorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-7H-pteridin-6-one
CID 67369748
(7R)-8-cyclobutyl-7-ethyl-5-methyl-2-[2-(4-methylphenyl)imidazol-1-yl]-7H-pteridin-6-one
CID 58405723
8-cyclobutyl-7-ethyl-5-methyl-2-(2-pyridin-4-ylimidazol-1-yl)-7H-pteridin-6-one
CID 67372003
(4R)-5-cyclobutyl-4-ethyl-7-[2-[3-fluoro-5-(trifluoromethyl)phenyl]imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67499208
5-cyclobutyl-4-ethyl-7-[2-[3-fluoro-5-(trifluoromethyl)phenyl]imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67499213
(4R)-5-cyclopentyl-4-ethyl-7-(2-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67499387
(4R)-5-cyclopentyl-4-ethyl-7-(2-pyridin-4-ylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979410
5-cyclobutyl-4-ethyl-7-(2-pyrimidin-2-ylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979593
5-cyclopentyl-4-ethyl-1-methyl-7-(2-pyrimidin-5-ylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979458
5-cyclopentyl-4-ethyl-1-methyl-7-(2-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67498738
(4R)-5-cyclobutyl-4-ethyl-1-methyl-7-(2-pyrimidin-2-ylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979430
5-cyclopentyl-4-ethyl-7-(2-pyridin-3-ylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979490

Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-3-[2-(3,5-dichlorophenyl)imidazol-1-yl]-6-ethyl-8,11-dimethyl-8,9-dihydro-6H-[1,3]diazepino[1,2-f]pteridine?
The IUPAC name of 5-cyclobutyl-3-[2-(3,5-dichlorophenyl)imidazol-1-yl]-6-ethyl-8,11-dimethyl-8,9-dihydro-6H-[1,3]diazepino[1,2-f]pteridine (CID 123350271) is 5-cyclobutyl-3-[2-(3,5-dichlorophenyl)imidazol-1-yl]-6-ethyl-8,11-dimethyl-8,9-dihydro-6H-[1,3]diazepino[1,2-f]pteridine.
What is the SMILES notation for 5-cyclobutyl-3-[2-(3,5-dichlorophenyl)imidazol-1-yl]-6-ethyl-8,11-dimethyl-8,9-dihydro-6H-[1,3]diazepino[1,2-f]pteridine?
The canonical SMILES for 5-cyclobutyl-3-[2-(3,5-dichlorophenyl)imidazol-1-yl]-6-ethyl-8,11-dimethyl-8,9-dihydro-6H-[1,3]diazepino[1,2-f]pteridine is CCC1C2=NC(C)CC=C(C)N2c2cnc(-n3ccnc3-c3cc(Cl)cc(Cl)c3)nc2N1C1CCC1.
What is the InChIKey of 5-cyclobutyl-3-[2-(3,5-dichlorophenyl)imidazol-1-yl]-6-ethyl-8,11-dimethyl-8,9-dihydro-6H-[1,3]diazepino[1,2-f]pteridine?
The InChIKey is IINYNTOELTXTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N7/c1-4-22-25-32-16(2)8-9-17(3)35(25)23-15-31-27(33-26(23)36(22)21-6-5-7-21)34-11-10-30-24(34)18-12-19(28)14-20(29)13-18/h9-16,21-22H,4-8H2,1-3H3.
What are the key properties of 5-cyclobutyl-3-[2-(3,5-dichlorophenyl)imidazol-1-yl]-6-ethyl-8,11-dimethyl-8,9-dihydro-6H-[1,3]diazepino[1,2-f]pteridine?
5-cyclobutyl-3-[2-(3,5-dichlorophenyl)imidazol-1-yl]-6-ethyl-8,11-dimethyl-8,9-dihydro-6H-[1,3]diazepino[1,2-f]pteridine has a molecular weight of 522.48 g/mol, XLogP of 6.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyl-3-[2-(3,5-dichlorophenyl)imidazol-1-yl]-6-ethyl-8,11-dimethyl-8,9-dihydro-6H-[1,3]diazepino[1,2-f]pteridine is sourced from PubChem (CID 123350271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).