[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone

C21H22N6O — CID 70752019

IUPAC[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone
SMILESCc1cnccc1N1CCCN(C(=O)c2cnc(-c3ccncc3)nc2)CC1
InChIInChI=1S/C21H22N6O/c1-16-13-23-8-5-19(16)26-9-2-10-27(12-11-26)21(28)18-14-24-20(25-15-18)17-3-6-22-7-4-17/h3-8,13-15H,2,9-12H2,1H3
InChIKeyZXTJEDDWSUVDAR-UHFFFAOYSA-N
MW374.45 g/mol
LogP2.59
Rot. Bonds3

About [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone

[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone (PubChem CID 70752019) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone
PubChem CID70752019
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone
SMILESCc1cnccc1N1CCCN(C(=O)c2cnc(-c3ccncc3)nc2)CC1
InChIInChI=1S/C21H22N6O/c1-16-13-23-8-5-19(16)26-9-2-10-27(12-11-26)21(28)18-14-24-20(25-15-18)17-3-6-22-7-4-17/h3-8,13-15H,2,9-12H2,1H3
InChIKeyZXTJEDDWSUVDAR-UHFFFAOYSA-N
XLogP2.59
TPSA75.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 70715380
1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-methylsulfanylethanone
CID 70756431
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(3-pyrazol-1-ylphenyl)methanone
CID 50969950
[4-(2-methylphenyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 70731187
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 131931744
[3-(1,3-dihydroisoindol-2-yl)phenyl]-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone;formic acid
CID 154915059
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[3-[(3S)-piperidin-3-yl]phenyl]methanone
CID 97192779
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone
CID 70758507
(2,6-dimethylimidazo[1,2-a]pyridin-3-yl)-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone
CID 50952901
[4-(3-methyl-4-pyridinyl)piperazin-1-yl]-(2-phenylphenyl)methanone
CID 91767375
1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one
CID 70717959
1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-(2-phenylimidazol-1-yl)ethanone
CID 72925608

Frequently Asked Questions

What is the IUPAC name of [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone?
The IUPAC name of [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone (CID 70752019) is [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone.
What is the SMILES notation for [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone?
The canonical SMILES for [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone is Cc1cnccc1N1CCCN(C(=O)c2cnc(-c3ccncc3)nc2)CC1.
What is the InChIKey of [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone?
The InChIKey is ZXTJEDDWSUVDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c1-16-13-23-8-5-19(16)26-9-2-10-27(12-11-26)21(28)18-14-24-20(25-15-18)17-3-6-22-7-4-17/h3-8,13-15H,2,9-12H2,1H3.
What are the key properties of [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone?
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone has a molecular weight of 374.45 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone is sourced from PubChem (CID 70752019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).