2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-methyl-9-phenyl-7H-pyrimido[4,5-c]azepine-2,4-diamine

C25H22ClN7O — CID 127029070

IUPAC2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-methyl-9-phenyl-7H-pyrimido[4,5-c]azepine-2,4-diamine
SMILESCNc1nc(Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)nc2c1C=CCN=C2c1ccccc1
InChIInChI=1S/C25H22ClN7O/c1-27-24-18-9-6-12-28-22(16-7-4-3-5-8-16)23(18)31-25(32-24)30-17-10-11-19(20(13-17)34-2)33-14-21(26)29-15-33/h3-11,13-15H,12H2,1-2H3,(H2,27,30,31,32)
InChIKeyJCXJUPGTOXNJCK-UHFFFAOYSA-N
MW471.95 g/mol
LogP4.97
Rot. Bonds6

About 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-methyl-9-phenyl-7H-pyrimido[4,5-c]azepine-2,4-diamine

2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-methyl-9-phenyl-7H-pyrimido[4,5-c]azepine-2,4-diamine (PubChem CID 127029070) has the molecular formula C25H22ClN7O and a molecular weight of 471.95 g/mol. Its IUPAC name is 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-methyl-9-phenyl-7H-pyrimido[4,5-c]azepine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-methyl-9-phenyl-7H-pyrimido[4,5-c]azepine-2,4-diamine
PubChem CID127029070
Molecular FormulaC25H22ClN7O
Molecular Weight471.95 g/mol
Exact Mass471.16
IUPAC Name2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-methyl-9-phenyl-7H-pyrimido[4,5-c]azepine-2,4-diamine
SMILESCNc1nc(Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)nc2c1C=CCN=C2c1ccccc1
InChIInChI=1S/C25H22ClN7O/c1-27-24-18-9-6-12-28-22(16-7-4-3-5-8-16)23(18)31-25(32-24)30-17-10-11-19(20(13-17)34-2)33-14-21(26)29-15-33/h3-11,13-15H,12H2,1-2H3,(H2,27,30,31,32)
InChIKeyJCXJUPGTOXNJCK-UHFFFAOYSA-N
XLogP4.97
TPSA89.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.95
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-methyl-9-phenyl-7H-pyrimido[4,5-c]azepine-2,4-diamine with MolForge

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Related Compounds

AZ4800
CID 50996844
AZ191
CID 72716071
Jak3-IN-1
CID 92042864
Azd3463
CID 56599293
Syn-dfci-00114
CID 155804523
2-Pyrimidinamine, N-(2-methoxyphenyl)-4-(2-phenyl-1H-imidazol-1-yl)-
CID 5329418
2,4-Disubstituted Pyrimidine 2f
CID 5329419
2,4-Disubstituted Pyrimidine 2g
CID 5329420
2,4-Disubstituted Pyrimidine 2h
CID 5329421
N(2)-[3-methoxy-4-(morpholin-4-yl)phenyl]-N(4)-(quinolin-3-yl)pyrimidine-2,4-diamine
CID 10202829
1-Benzyl-7-methoxy-2-piperazin-1-ylbenzimidazole
CID 11723654
Alk-IN-12
CID 56966833

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-methyl-9-phenyl-7H-pyrimido[4,5-c]azepine-2,4-diamine?
The IUPAC name of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-methyl-9-phenyl-7H-pyrimido[4,5-c]azepine-2,4-diamine (CID 127029070) is 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-methyl-9-phenyl-7H-pyrimido[4,5-c]azepine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-methyl-9-phenyl-7H-pyrimido[4,5-c]azepine-2,4-diamine?
The canonical SMILES for 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-methyl-9-phenyl-7H-pyrimido[4,5-c]azepine-2,4-diamine is CNc1nc(Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)nc2c1C=CCN=C2c1ccccc1.
What is the InChIKey of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-methyl-9-phenyl-7H-pyrimido[4,5-c]azepine-2,4-diamine?
The InChIKey is JCXJUPGTOXNJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN7O/c1-27-24-18-9-6-12-28-22(16-7-4-3-5-8-16)23(18)31-25(32-24)30-17-10-11-19(20(13-17)34-2)33-14-21(26)29-15-33/h3-11,13-15H,12H2,1-2H3,(H2,27,30,31,32).
What are the key properties of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-methyl-9-phenyl-7H-pyrimido[4,5-c]azepine-2,4-diamine?
2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-methyl-9-phenyl-7H-pyrimido[4,5-c]azepine-2,4-diamine has a molecular weight of 471.95 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-methyl-9-phenyl-7H-pyrimido[4,5-c]azepine-2,4-diamine is sourced from PubChem (CID 127029070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).