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

C21H24ClN7O — CID 122191741

IUPAC[(7R)-4-(5-chloro-4-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(Cl)c(C)n3)CC[C@H]2C)c1
InChIInChI=1S/C21H24ClN7O/c1-14-4-5-19(29-24-7-8-25-29)17(12-14)20(30)28-11-10-27(9-6-15(28)2)21-23-13-18(22)16(3)26-21/h4-5,7-8,12-13,15H,6,9-11H2,1-3H3/t15-/m1/s1
InChIKeyZYPOYCFNYHNGOZ-OAHLLOKOSA-N
MW425.92 g/mol
LogP3.07
Rot. Bonds3

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

[(7R)-4-(5-chloro-4-methylpyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 122191741) has the molecular formula C21H24ClN7O and a molecular weight of 425.92 g/mol. Its IUPAC name is [(7R)-4-(5-chloro-4-methylpyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(7R)-4-(5-chloro-4-methylpyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID122191741
Molecular FormulaC21H24ClN7O
Molecular Weight425.92 g/mol
Exact Mass425.17
IUPAC Name[(7R)-4-(5-chloro-4-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(Cl)c(C)n3)CC[C@H]2C)c1
InChIInChI=1S/C21H24ClN7O/c1-14-4-5-19(29-24-7-8-25-29)17(12-14)20(30)28-11-10-27(9-6-15(28)2)21-23-13-18(22)16(3)26-21/h4-5,7-8,12-13,15H,6,9-11H2,1-3H3/t15-/m1/s1
InChIKeyZYPOYCFNYHNGOZ-OAHLLOKOSA-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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Frequently Asked Questions

What is the IUPAC name of [(7R)-4-(5-chloro-4-methylpyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(7R)-4-(5-chloro-4-methylpyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 122191741) is [(7R)-4-(5-chloro-4-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-(5-chloro-4-methylpyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(7R)-4-(5-chloro-4-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(Cl)c(C)n3)CC[C@H]2C)c1.
What is the InChIKey of [(7R)-4-(5-chloro-4-methylpyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is ZYPOYCFNYHNGOZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24ClN7O/c1-14-4-5-19(29-24-7-8-25-29)17(12-14)20(30)28-11-10-27(9-6-15(28)2)21-23-13-18(22)16(3)26-21/h4-5,7-8,12-13,15H,6,9-11H2,1-3H3/t15-/m1/s1.
What are the key properties of [(7R)-4-(5-chloro-4-methylpyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[(7R)-4-(5-chloro-4-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-(5-chloro-4-methylpyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 122191741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).