1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]urea

C24H34N6O — CID 86964410

IUPAC1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]urea
SMILESCc1cccc(N2CCC(NC(=O)NCc3ccnc(N4CCCCCC4)c3)CC2)n1
InChIInChI=1S/C24H34N6O/c1-19-7-6-8-22(27-19)30-15-10-21(11-16-30)28-24(31)26-18-20-9-12-25-23(17-20)29-13-4-2-3-5-14-29/h6-9,12,17,21H,2-5,10-11,13-16,18H2,1H3,(H2,26,28,31)
InChIKeyAEXYDCBQWXEYLJ-UHFFFAOYSA-N
MW422.58 g/mol
LogP3.63
Rot. Bonds5

About 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]urea

1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]urea (PubChem CID 86964410) has the molecular formula C24H34N6O and a molecular weight of 422.58 g/mol. Its IUPAC name is 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]urea
PubChem CID86964410
Molecular FormulaC24H34N6O
Molecular Weight422.58 g/mol
Exact Mass422.28
IUPAC Name1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]urea
SMILESCc1cccc(N2CCC(NC(=O)NCc3ccnc(N4CCCCCC4)c3)CC2)n1
InChIInChI=1S/C24H34N6O/c1-19-7-6-8-22(27-19)30-15-10-21(11-16-30)28-24(31)26-18-20-9-12-25-23(17-20)29-13-4-2-3-5-14-29/h6-9,12,17,21H,2-5,10-11,13-16,18H2,1H3,(H2,26,28,31)
InChIKeyAEXYDCBQWXEYLJ-UHFFFAOYSA-N
XLogP3.63
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]urea with MolForge

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Related Compounds

1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine
CID 111996137
1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]urea
CID 36975883
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(2-hydroxycyclohexyl)urea
CID 111108523
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(3-methylphenyl)urea
CID 46387376
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 55909091
1-[(3-hydroxycyclohexyl)methyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]urea
CID 111506438
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(2-cyclopentylethyl)urea
CID 86898877
1-cyclohexyl-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 110959200
1-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3-[(3-propan-2-yloxyphenyl)methyl]urea
CID 55922865
1-(2-methylsulfanylphenyl)-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]urea
CID 87003359
1-(3-hydroxy-4-methylpentyl)-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]urea
CID 111506440
ethyl 4-[[N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111765844

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]urea?
The IUPAC name of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]urea (CID 86964410) is 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]urea?
The canonical SMILES for 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]urea is Cc1cccc(N2CCC(NC(=O)NCc3ccnc(N4CCCCCC4)c3)CC2)n1.
What is the InChIKey of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]urea?
The InChIKey is AEXYDCBQWXEYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O/c1-19-7-6-8-22(27-19)30-15-10-21(11-16-30)28-24(31)26-18-20-9-12-25-23(17-20)29-13-4-2-3-5-14-29/h6-9,12,17,21H,2-5,10-11,13-16,18H2,1H3,(H2,26,28,31).
What are the key properties of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]urea?
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]urea has a molecular weight of 422.58 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]urea is sourced from PubChem (CID 86964410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).