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

C20H22ClN7O — CID 122191740

IUPAC[(7R)-4-(5-chloro-2-methylpyrimidin-4-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCc1ncc(Cl)c(N2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)CC2)n1
InChIInChI=1S/C20H22ClN7O/c1-14-7-10-26(19-17(21)13-22-15(2)25-19)11-12-27(14)20(29)16-5-3-4-6-18(16)28-23-8-9-24-28/h3-6,8-9,13-14H,7,10-12H2,1-2H3/t14-/m1/s1
InChIKeyGWEXBBKGSYMXAN-CQSZACIVSA-N
MW411.90 g/mol
LogP2.76
Rot. Bonds3

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

[(7R)-4-(5-chloro-2-methylpyrimidin-4-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 122191740) has the molecular formula C20H22ClN7O and a molecular weight of 411.90 g/mol. Its IUPAC name is [(7R)-4-(5-chloro-2-methylpyrimidin-4-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(7R)-4-(5-chloro-2-methylpyrimidin-4-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID122191740
Molecular FormulaC20H22ClN7O
Molecular Weight411.90 g/mol
Exact Mass411.16
IUPAC Name[(7R)-4-(5-chloro-2-methylpyrimidin-4-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCc1ncc(Cl)c(N2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)CC2)n1
InChIInChI=1S/C20H22ClN7O/c1-14-7-10-26(19-17(21)13-22-15(2)25-19)11-12-27(14)20(29)16-5-3-4-6-18(16)28-23-8-9-24-28/h3-6,8-9,13-14H,7,10-12H2,1-2H3/t14-/m1/s1
InChIKeyGWEXBBKGSYMXAN-CQSZACIVSA-N
XLogP2.76
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.90
LogP ≤ 52.76
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-2-methylpyrimidin-4-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(7R)-4-(5-chloro-2-methylpyrimidin-4-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 122191740) is [(7R)-4-(5-chloro-2-methylpyrimidin-4-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(7R)-4-(5-chloro-2-methylpyrimidin-4-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(7R)-4-(5-chloro-2-methylpyrimidin-4-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone is Cc1ncc(Cl)c(N2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)CC2)n1.
What is the InChIKey of [(7R)-4-(5-chloro-2-methylpyrimidin-4-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is GWEXBBKGSYMXAN-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22ClN7O/c1-14-7-10-26(19-17(21)13-22-15(2)25-19)11-12-27(14)20(29)16-5-3-4-6-18(16)28-23-8-9-24-28/h3-6,8-9,13-14H,7,10-12H2,1-2H3/t14-/m1/s1.
What are the key properties of [(7R)-4-(5-chloro-2-methylpyrimidin-4-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(7R)-4-(5-chloro-2-methylpyrimidin-4-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 411.90 g/mol, XLogP of 2.76, 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-2-methylpyrimidin-4-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 122191740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).