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

C22H27N7O2 — CID 122191743

IUPAC[(7R)-4-(4-methoxy-5-methylpyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCOc1nc(N2CC[C@@H](C)N(C(=O)c3cc(C)ccc3-n3nccn3)CC2)ncc1C
InChIInChI=1S/C22H27N7O2/c1-15-5-6-19(29-24-8-9-25-29)18(13-15)21(30)28-12-11-27(10-7-17(28)3)22-23-14-16(2)20(26-22)31-4/h5-6,8-9,13-14,17H,7,10-12H2,1-4H3/t17-/m1/s1
InChIKeyDATGVCAABOBZPE-QGZVFWFLSA-N
MW421.51 g/mol
LogP2.42
Rot. Bonds4

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

[(7R)-4-(4-methoxy-5-methylpyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 122191743) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is [(7R)-4-(4-methoxy-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-methoxy-5-methylpyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID122191743
Molecular FormulaC22H27N7O2
Molecular Weight421.51 g/mol
Exact Mass421.22
IUPAC Name[(7R)-4-(4-methoxy-5-methylpyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCOc1nc(N2CC[C@@H](C)N(C(=O)c3cc(C)ccc3-n3nccn3)CC2)ncc1C
InChIInChI=1S/C22H27N7O2/c1-15-5-6-19(29-24-8-9-25-29)18(13-15)21(30)28-12-11-27(10-7-17(28)3)22-23-14-16(2)20(26-22)31-4/h5-6,8-9,13-14,17H,7,10-12H2,1-4H3/t17-/m1/s1
InChIKeyDATGVCAABOBZPE-QGZVFWFLSA-N
XLogP2.42
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)(4-(quinazolin-2-yl)-1,4-diazepan-1-yl)methanone
CID 24882716
[(7R)-4-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 24964221
[(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-(5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 24964578
[(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
[(7R)-7-methyl-4-(5-methylfuro[2,3-d]pyrimidin-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 24965290
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
2-{(5R)-5-Methyl-4-[5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoyl]-1,4-diazepan-1-yl}quinazoline
CID 46868664
(4-(6-fluoroquinazolin-2-yl)-1,4-diazepan-1-yl)(5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)methanone
CID 46883808
[(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

Frequently Asked Questions

What is the IUPAC name of [(7R)-4-(4-methoxy-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-methoxy-5-methylpyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 122191743) is [(7R)-4-(4-methoxy-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-methoxy-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-methoxy-5-methylpyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is COc1nc(N2CC[C@@H](C)N(C(=O)c3cc(C)ccc3-n3nccn3)CC2)ncc1C.
What is the InChIKey of [(7R)-4-(4-methoxy-5-methylpyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is DATGVCAABOBZPE-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H27N7O2/c1-15-5-6-19(29-24-8-9-25-29)18(13-15)21(30)28-12-11-27(10-7-17(28)3)22-23-14-16(2)20(26-22)31-4/h5-6,8-9,13-14,17H,7,10-12H2,1-4H3/t17-/m1/s1.
What are the key properties of [(7R)-4-(4-methoxy-5-methylpyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[(7R)-4-(4-methoxy-5-methylpyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 421.51 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-4-(4-methoxy-5-methylpyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 122191743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).