[(7R)-4-(4-chloro-5-methylpyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C21H24ClN7O — CID 122191742

IUPAC[(7R)-4-(4-chloro-5-methylpyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc(C)c(Cl)n3)CC[C@H]2C)c1
InChIInChI=1S/C21H24ClN7O/c1-14-4-5-18(29-24-7-8-25-29)17(12-14)20(30)28-11-10-27(9-6-16(28)3)21-23-13-15(2)19(22)26-21/h4-5,7-8,12-13,16H,6,9-11H2,1-3H3/t16-/m1/s1
InChIKeyJXQMTBAAHHLHPJ-MRXNPFEDSA-N
MW425.92 g/mol
LogP3.07
Rot. Bonds3

About [(7R)-4-(4-chloro-5-methylpyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[(7R)-4-(4-chloro-5-methylpyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 122191742) has the molecular formula C21H24ClN7O and a molecular weight of 425.92 g/mol. Its IUPAC name is [(7R)-4-(4-chloro-5-methylpyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(7R)-4-(4-chloro-5-methylpyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID122191742
Molecular FormulaC21H24ClN7O
Molecular Weight425.92 g/mol
Exact Mass425.17
IUPAC Name[(7R)-4-(4-chloro-5-methylpyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc(C)c(Cl)n3)CC[C@H]2C)c1
InChIInChI=1S/C21H24ClN7O/c1-14-4-5-18(29-24-7-8-25-29)17(12-14)20(30)28-11-10-27(9-6-16(28)3)21-23-13-15(2)19(22)26-21/h4-5,7-8,12-13,16H,6,9-11H2,1-3H3/t16-/m1/s1
InChIKeyJXQMTBAAHHLHPJ-MRXNPFEDSA-N
XLogP3.07
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-Fluoro-2-{(5R)-5-Methyl-4-[5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoyl]-1,4-diazepan-1-yl}quinazoline
CID 24808514
(5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)(4-(quinazolin-2-yl)-1,4-diazepan-1-yl)methanone
CID 24882716
[(7R)-7-methyl-4-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 24964574
[(7R)-4-(1,3-dimethylpyrazolo[3,4-d]pyrimidin-6-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 24964576
[(7R)-4-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 24964940
[(7R)-7-methyl-4-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 24965286
[(7R)-4-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 24965287
2-{(5R)-5-Methyl-4-[2-(2H-1,2,3-triazol-2-yl)benzoyl]-1,4-diazepan-1-yl}5,6,7,8-tetrahydroquinazoline
CID 24965643
(5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)(6-(quinazolin-2-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl)methanone
CID 24968277
2-{(5R)-5-Methyl-4-[5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoyl]-1,4-diazepan-1-yl}quinazoline
CID 46868664
2-{(5R)-5-Methyl-4-[2-(2H-1,2,3-triazol-2-yl)benzoyl]-1,4-diazepan-1-yl}quinazoline
CID 46868665
(4-(6-fluoroquinazolin-2-yl)-1,4-diazepan-1-yl)(5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)methanone
CID 46883808

Frequently Asked Questions

What is the IUPAC name of [(7R)-4-(4-chloro-5-methylpyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(7R)-4-(4-chloro-5-methylpyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 122191742) is [(7R)-4-(4-chloro-5-methylpyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(7R)-4-(4-chloro-5-methylpyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(7R)-4-(4-chloro-5-methylpyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc(C)c(Cl)n3)CC[C@H]2C)c1.
What is the InChIKey of [(7R)-4-(4-chloro-5-methylpyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is JXQMTBAAHHLHPJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H24ClN7O/c1-14-4-5-18(29-24-7-8-25-29)17(12-14)20(30)28-11-10-27(9-6-16(28)3)21-23-13-15(2)19(22)26-21/h4-5,7-8,12-13,16H,6,9-11H2,1-3H3/t16-/m1/s1.
What are the key properties of [(7R)-4-(4-chloro-5-methylpyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[(7R)-4-(4-chloro-5-methylpyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 425.92 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-4-(4-chloro-5-methylpyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 122191742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).