1-methylsulfonyl-4-(4-pyridin-3-ylpyrimidin-2-yl)-1,4-diazepane

C15H19N5O2S — CID 72893326

IUPAC1-methylsulfonyl-4-(4-pyridin-3-ylpyrimidin-2-yl)-1,4-diazepane
SMILESCS(=O)(=O)N1CCCN(c2nccc(-c3cccnc3)n2)CC1
InChIInChI=1S/C15H19N5O2S/c1-23(21,22)20-9-3-8-19(10-11-20)15-17-7-5-14(18-15)13-4-2-6-16-12-13/h2,4-7,12H,3,8-11H2,1H3
InChIKeyUVHJUUOVOQYXQD-UHFFFAOYSA-N
MW333.42 g/mol
LogP1.01
Rot. Bonds3

About 1-methylsulfonyl-4-(4-pyridin-3-ylpyrimidin-2-yl)-1,4-diazepane

1-methylsulfonyl-4-(4-pyridin-3-ylpyrimidin-2-yl)-1,4-diazepane (PubChem CID 72893326) has the molecular formula C15H19N5O2S and a molecular weight of 333.42 g/mol. Its IUPAC name is 1-methylsulfonyl-4-(4-pyridin-3-ylpyrimidin-2-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-methylsulfonyl-4-(4-pyridin-3-ylpyrimidin-2-yl)-1,4-diazepane
PubChem CID72893326
Molecular FormulaC15H19N5O2S
Molecular Weight333.42 g/mol
Exact Mass333.13
IUPAC Name1-methylsulfonyl-4-(4-pyridin-3-ylpyrimidin-2-yl)-1,4-diazepane
SMILESCS(=O)(=O)N1CCCN(c2nccc(-c3cccnc3)n2)CC1
InChIInChI=1S/C15H19N5O2S/c1-23(21,22)20-9-3-8-19(10-11-20)15-17-7-5-14(18-15)13-4-2-6-16-12-13/h2,4-7,12H,3,8-11H2,1H3
InChIKeyUVHJUUOVOQYXQD-UHFFFAOYSA-N
XLogP1.01
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-methylpiperazin-1-yl)-4-pyridin-3-ylpyrimidine
CID 44613762
1-methylsulfonyl-4-pyrimidin-2-yl-1,4-diazepane
CID 30397162
2-[4-(5-fluoropyrimidin-4-yl)piperazin-1-yl]-4-pyridin-3-ylpyrimidine
CID 163351985
(3S)-1-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]piperidin-3-ol
CID 95131017
1-cyclopentyl-4-(4-pyridin-3-ylpyrimidin-2-yl)piperazin-2-one
CID 72861594
2-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-4-pyridin-3-ylpyrimidine
CID 74231908
1-methyl-2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]benzimidazole
CID 67971270
4-pyridin-3-yl-2-[4-[2-(trifluoromethyl)-4-pyridinyl]piperazin-1-yl]pyrimidine
CID 163356780
1-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-4-piperidin-1-ylsulfonyl-1,4-diazepane
CID 134709074
(1S,6R)-9-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)-3,9-diazabicyclo[4.2.1]nonane
CID 133138519
7-methyl-6-[4-(4-pyridin-3-ylpyrimidin-2-yl)piperazin-1-yl]purine
CID 163352347
1-(3-methyl-2-pyridinyl)-4-methylsulfonyl-1,4-diazepane
CID 51346045

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-(4-pyridin-3-ylpyrimidin-2-yl)-1,4-diazepane?
The IUPAC name of 1-methylsulfonyl-4-(4-pyridin-3-ylpyrimidin-2-yl)-1,4-diazepane (CID 72893326) is 1-methylsulfonyl-4-(4-pyridin-3-ylpyrimidin-2-yl)-1,4-diazepane.
What is the SMILES notation for 1-methylsulfonyl-4-(4-pyridin-3-ylpyrimidin-2-yl)-1,4-diazepane?
The canonical SMILES for 1-methylsulfonyl-4-(4-pyridin-3-ylpyrimidin-2-yl)-1,4-diazepane is CS(=O)(=O)N1CCCN(c2nccc(-c3cccnc3)n2)CC1.
What is the InChIKey of 1-methylsulfonyl-4-(4-pyridin-3-ylpyrimidin-2-yl)-1,4-diazepane?
The InChIKey is UVHJUUOVOQYXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2S/c1-23(21,22)20-9-3-8-19(10-11-20)15-17-7-5-14(18-15)13-4-2-6-16-12-13/h2,4-7,12H,3,8-11H2,1H3.
What are the key properties of 1-methylsulfonyl-4-(4-pyridin-3-ylpyrimidin-2-yl)-1,4-diazepane?
1-methylsulfonyl-4-(4-pyridin-3-ylpyrimidin-2-yl)-1,4-diazepane has a molecular weight of 333.42 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-(4-pyridin-3-ylpyrimidin-2-yl)-1,4-diazepane is sourced from PubChem (CID 72893326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).