1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[3-(5-methylpyrazol-1-yl)phenyl]urea

C23H28N6O — CID 56554495

IUPAC1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[3-(5-methylpyrazol-1-yl)phenyl]urea
SMILESCc1ccnn1-c1cccc(NC(=O)NCc2ccc(N3CCCCCC3)nc2)c1
InChIInChI=1S/C23H28N6O/c1-18-11-12-26-29(18)21-8-6-7-20(15-21)27-23(30)25-17-19-9-10-22(24-16-19)28-13-4-2-3-5-14-28/h6-12,15-16H,2-5,13-14,17H2,1H3,(H2,25,27,30)
InChIKeyUDSPVOPROTVBBE-UHFFFAOYSA-N
MW404.52 g/mol
LogP4.28
Rot. Bonds5

About 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[3-(5-methylpyrazol-1-yl)phenyl]urea

1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[3-(5-methylpyrazol-1-yl)phenyl]urea (PubChem CID 56554495) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[3-(5-methylpyrazol-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[3-(5-methylpyrazol-1-yl)phenyl]urea
PubChem CID56554495
Molecular FormulaC23H28N6O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC Name1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[3-(5-methylpyrazol-1-yl)phenyl]urea
SMILESCc1ccnn1-c1cccc(NC(=O)NCc2ccc(N3CCCCCC3)nc2)c1
InChIInChI=1S/C23H28N6O/c1-18-11-12-26-29(18)21-8-6-7-20(15-21)27-23(30)25-17-19-9-10-22(24-16-19)28-13-4-2-3-5-14-28/h6-12,15-16H,2-5,13-14,17H2,1H3,(H2,25,27,30)
InChIKeyUDSPVOPROTVBBE-UHFFFAOYSA-N
XLogP4.28
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-methylphenyl)carbamoylamino]-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]acetamide
CID 55963988
1-[3-(5-methylpyrazol-1-yl)phenyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 56554656
1-[3-(5-methylpyrazol-1-yl)phenyl]-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]urea
CID 56554558
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(3-methylphenyl)urea
CID 46387376
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-tert-butyl-1,3-benzoxazol-5-yl)urea
CID 60551011
1-(3,5-dimethylphenyl)-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea
CID 86986935
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea
CID 51081435
1-(3-methylphenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 91966659
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-ethoxy-3-pyridinyl)urea
CID 55743790
3,5-dimethyl-1-phenyl-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide
CID 55745317
1-N-(3-methylphenyl)-3-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperidine-1,3-dicarboxamide
CID 55820207
1-[(3-methoxyphenyl)methyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 36505121

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[3-(5-methylpyrazol-1-yl)phenyl]urea?
The IUPAC name of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[3-(5-methylpyrazol-1-yl)phenyl]urea (CID 56554495) is 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[3-(5-methylpyrazol-1-yl)phenyl]urea.
What is the SMILES notation for 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[3-(5-methylpyrazol-1-yl)phenyl]urea?
The canonical SMILES for 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[3-(5-methylpyrazol-1-yl)phenyl]urea is Cc1ccnn1-c1cccc(NC(=O)NCc2ccc(N3CCCCCC3)nc2)c1.
What is the InChIKey of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[3-(5-methylpyrazol-1-yl)phenyl]urea?
The InChIKey is UDSPVOPROTVBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O/c1-18-11-12-26-29(18)21-8-6-7-20(15-21)27-23(30)25-17-19-9-10-22(24-16-19)28-13-4-2-3-5-14-28/h6-12,15-16H,2-5,13-14,17H2,1H3,(H2,25,27,30).
What are the key properties of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[3-(5-methylpyrazol-1-yl)phenyl]urea?
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[3-(5-methylpyrazol-1-yl)phenyl]urea has a molecular weight of 404.52 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[3-(5-methylpyrazol-1-yl)phenyl]urea is sourced from PubChem (CID 56554495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).