[6-(2-methoxyphenyl)-3-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone

C22H23N5O2 — CID 56749250

IUPAC[6-(2-methoxyphenyl)-3-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
SMILESCOc1ccccc1-c1ccc(C(=O)N2CCCN(c3ncccn3)CC2)cn1
InChIInChI=1S/C22H23N5O2/c1-29-20-7-3-2-6-18(20)19-9-8-17(16-25-19)21(28)26-12-5-13-27(15-14-26)22-23-10-4-11-24-22/h2-4,6-11,16H,5,12-15H2,1H3
InChIKeyYYXOUOBHJJGDRG-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.90
Rot. Bonds4

About [6-(2-methoxyphenyl)-3-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone

[6-(2-methoxyphenyl)-3-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone (PubChem CID 56749250) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is [6-(2-methoxyphenyl)-3-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[6-(2-methoxyphenyl)-3-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
PubChem CID56749250
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name[6-(2-methoxyphenyl)-3-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
SMILESCOc1ccccc1-c1ccc(C(=O)N2CCCN(c3ncccn3)CC2)cn1
InChIInChI=1S/C22H23N5O2/c1-29-20-7-3-2-6-18(20)19-9-8-17(16-25-19)21(28)26-12-5-13-27(15-14-26)22-23-10-4-11-24-22/h2-4,6-11,16H,5,12-15H2,1H3
InChIKeyYYXOUOBHJJGDRG-UHFFFAOYSA-N
XLogP2.90
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

phenyl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
CID 39998474
[2-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249260
[1-(2-methoxyphenyl)pyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 131948490
[6-(1,4-oxazepan-4-yl)-3-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
CID 56741230
[6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 4155185
[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
CID 56757644
[6-(dicyclopropylmethylamino)-3-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
CID 28697685
[4-(6-methoxypyridazin-3-yl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 119072911
(4-pyrimidin-2-ylpiperazin-1-yl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methanone
CID 68702242
(4-pyrimidin-2-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylphenyl)methanone
CID 110295154
(2-hydroxy-3-methoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 112789368
[6-(cyclopentylamino)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109152191

Frequently Asked Questions

What is the IUPAC name of [6-(2-methoxyphenyl)-3-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [6-(2-methoxyphenyl)-3-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone (CID 56749250) is [6-(2-methoxyphenyl)-3-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [6-(2-methoxyphenyl)-3-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [6-(2-methoxyphenyl)-3-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone is COc1ccccc1-c1ccc(C(=O)N2CCCN(c3ncccn3)CC2)cn1.
What is the InChIKey of [6-(2-methoxyphenyl)-3-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone?
The InChIKey is YYXOUOBHJJGDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-29-20-7-3-2-6-18(20)19-9-8-17(16-25-19)21(28)26-12-5-13-27(15-14-26)22-23-10-4-11-24-22/h2-4,6-11,16H,5,12-15H2,1H3.
What are the key properties of [6-(2-methoxyphenyl)-3-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone?
[6-(2-methoxyphenyl)-3-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone has a molecular weight of 389.46 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-methoxyphenyl)-3-pyridinyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 56749250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).