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

C26H24ClN7O — CID 127029071

IUPAC2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N,4-N-dimethyl-9-phenyl-7H-pyrimido[4,5-c]azepine-2,4-diamine
SMILESCOc1cc(Nc2nc3c(c(N(C)C)n2)C=CCN=C3c2ccccc2)ccc1-n1cnc(Cl)c1
InChIInChI=1S/C26H24ClN7O/c1-33(2)25-19-10-7-13-28-23(17-8-5-4-6-9-17)24(19)31-26(32-25)30-18-11-12-20(21(14-18)35-3)34-15-22(27)29-16-34/h4-12,14-16H,13H2,1-3H3,(H,30,31,32)
InChIKeyGVZWJBACHKMERR-UHFFFAOYSA-N
MW485.98 g/mol
LogP5.00
Rot. Bonds6

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

2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N,4-N-dimethyl-9-phenyl-7H-pyrimido[4,5-c]azepine-2,4-diamine (PubChem CID 127029071) has the molecular formula C26H24ClN7O and a molecular weight of 485.98 g/mol. Its IUPAC name is 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N,4-N-dimethyl-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,4-N-dimethyl-9-phenyl-7H-pyrimido[4,5-c]azepine-2,4-diamine
PubChem CID127029071
Molecular FormulaC26H24ClN7O
Molecular Weight485.98 g/mol
Exact Mass485.17
IUPAC Name2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N,4-N-dimethyl-9-phenyl-7H-pyrimido[4,5-c]azepine-2,4-diamine
SMILESCOc1cc(Nc2nc3c(c(N(C)C)n2)C=CCN=C3c2ccccc2)ccc1-n1cnc(Cl)c1
InChIInChI=1S/C26H24ClN7O/c1-33(2)25-19-10-7-13-28-23(17-8-5-4-6-9-17)24(19)31-26(32-25)30-18-11-12-20(21(14-18)35-3)34-15-22(27)29-16-34/h4-12,14-16H,13H2,1-3H3,(H,30,31,32)
InChIKeyGVZWJBACHKMERR-UHFFFAOYSA-N
XLogP5.00
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.98
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

(8R)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine
CID 58075797
(8S)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine
CID 58075460
N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-phenyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 118051818
N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 58110101
(7R)-4-(azetidin-1-yl)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-7-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine;(7S)-4-(azetidin-1-yl)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-7-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine
CID 157379429
4,6-dichloro-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3,5-triazin-2-amine
CID 87317448
2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-6-N,6-N-dimethyl-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
CID 46864519
2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-fluorophenyl)-7-N,7-N-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-2,7-diamine
CID 58110141
N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 134415348
2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-7-phenyl-7-prop-2-enyl-5,6-dihydrocyclopenta[d]pyrimidine-2,4-diamine
CID 58075259
4-(4-chloroimidazol-1-yl)-3-methoxyaniline
CID 58075757
5-[5-chloro-1-(3,4-difluorophenyl)pentyl]-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-1H-1,2,4-triazol-3-amine
CID 66859886

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N,4-N-dimethyl-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,4-N-dimethyl-9-phenyl-7H-pyrimido[4,5-c]azepine-2,4-diamine (CID 127029071) is 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N,4-N-dimethyl-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,4-N-dimethyl-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,4-N-dimethyl-9-phenyl-7H-pyrimido[4,5-c]azepine-2,4-diamine is COc1cc(Nc2nc3c(c(N(C)C)n2)C=CCN=C3c2ccccc2)ccc1-n1cnc(Cl)c1.
What is the InChIKey of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N,4-N-dimethyl-9-phenyl-7H-pyrimido[4,5-c]azepine-2,4-diamine?
The InChIKey is GVZWJBACHKMERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN7O/c1-33(2)25-19-10-7-13-28-23(17-8-5-4-6-9-17)24(19)31-26(32-25)30-18-11-12-20(21(14-18)35-3)34-15-22(27)29-16-34/h4-12,14-16H,13H2,1-3H3,(H,30,31,32).
What are the key properties of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N,4-N-dimethyl-9-phenyl-7H-pyrimido[4,5-c]azepine-2,4-diamine?
2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N,4-N-dimethyl-9-phenyl-7H-pyrimido[4,5-c]azepine-2,4-diamine has a molecular weight of 485.98 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 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,4-N-dimethyl-9-phenyl-7H-pyrimido[4,5-c]azepine-2,4-diamine is sourced from PubChem (CID 127029071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).