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

C21H25N7O — CID 122191738

IUPAC[(7R)-4-(2,5-dimethylpyrimidin-4-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCc1ncc(C)c(N2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)CC2)n1
InChIInChI=1S/C21H25N7O/c1-15-14-22-17(3)25-20(15)26-11-8-16(2)27(13-12-26)21(29)18-6-4-5-7-19(18)28-23-9-10-24-28/h4-7,9-10,14,16H,8,11-13H2,1-3H3/t16-/m1/s1
InChIKeyBAZNCIHVTQDHPY-MRXNPFEDSA-N
MW391.48 g/mol
LogP2.42
Rot. Bonds3

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

[(7R)-4-(2,5-dimethylpyrimidin-4-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 122191738) has the molecular formula C21H25N7O and a molecular weight of 391.48 g/mol. Its IUPAC name is [(7R)-4-(2,5-dimethylpyrimidin-4-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(7R)-4-(2,5-dimethylpyrimidin-4-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID122191738
Molecular FormulaC21H25N7O
Molecular Weight391.48 g/mol
Exact Mass391.21
IUPAC Name[(7R)-4-(2,5-dimethylpyrimidin-4-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCc1ncc(C)c(N2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)CC2)n1
InChIInChI=1S/C21H25N7O/c1-15-14-22-17(3)25-20(15)26-11-8-16(2)27(13-12-26)21(29)18-6-4-5-7-19(18)28-23-9-10-24-28/h4-7,9-10,14,16H,8,11-13H2,1-3H3/t16-/m1/s1
InChIKeyBAZNCIHVTQDHPY-MRXNPFEDSA-N
XLogP2.42
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(7R)-4-(2,5-dimethylpyrimidin-4-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(7R)-4-(2,5-dimethylpyrimidin-4-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 122191738) is [(7R)-4-(2,5-dimethylpyrimidin-4-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(7R)-4-(2,5-dimethylpyrimidin-4-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(7R)-4-(2,5-dimethylpyrimidin-4-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone is Cc1ncc(C)c(N2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)CC2)n1.
What is the InChIKey of [(7R)-4-(2,5-dimethylpyrimidin-4-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is BAZNCIHVTQDHPY-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25N7O/c1-15-14-22-17(3)25-20(15)26-11-8-16(2)27(13-12-26)21(29)18-6-4-5-7-19(18)28-23-9-10-24-28/h4-7,9-10,14,16H,8,11-13H2,1-3H3/t16-/m1/s1.
What are the key properties of [(7R)-4-(2,5-dimethylpyrimidin-4-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(7R)-4-(2,5-dimethylpyrimidin-4-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 391.48 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-4-(2,5-dimethylpyrimidin-4-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 122191738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).