1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea

C20H27N5O2 — CID 86995051

IUPAC1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
SMILESCN1CCN(c2ccc(CNC(=O)NC3CCCc4occc43)cn2)CC1
InChIInChI=1S/C20H27N5O2/c1-24-8-10-25(11-9-24)19-6-5-15(13-21-19)14-22-20(26)23-17-3-2-4-18-16(17)7-12-27-18/h5-7,12-13,17H,2-4,8-11,14H2,1H3,(H2,22,23,26)
InChIKeyCFJOYUBBVILAOK-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.30
Rot. Bonds4

About 1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea

1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea (PubChem CID 86995051) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea.

Molecular Properties

Compound Name1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
PubChem CID86995051
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
SMILESCN1CCN(c2ccc(CNC(=O)NC3CCCc4occc43)cn2)CC1
InChIInChI=1S/C20H27N5O2/c1-24-8-10-25(11-9-24)19-6-5-15(13-21-19)14-22-20(26)23-17-3-2-4-18-16(17)7-12-27-18/h5-7,12-13,17H,2-4,8-11,14H2,1H3,(H2,22,23,26)
InChIKeyCFJOYUBBVILAOK-UHFFFAOYSA-N
XLogP2.30
TPSA73.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea with MolForge

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Related Compounds

1-(furan-3-ylmethyl)-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea
CID 51084129
1-(2-oxoazepan-3-yl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 51084223
1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4-fluoro-2,3-dihydro-1H-inden-1-yl)urea
CID 86838338
1-[(6-morpholin-4-yl-3-pyridinyl)methyl]-3-(2-oxoazepan-3-yl)urea
CID 51084089
1-(3,5-dimethylphenyl)-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea
CID 86986935
2-cyclopentyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrrolidine-1-carboxamide
CID 87036049
4-(4-hydroxyphenyl)-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperidine-1-carboxamide
CID 78853904
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea
CID 127273919
1-(4-ethylphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
CID 78891853
1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
CID 112829842
1-cyclopentyl-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 110992552
(2S,4S)-2-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperidine-4-carboxamide
CID 120632054

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea?
The IUPAC name of 1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea (CID 86995051) is 1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea.
What is the SMILES notation for 1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea?
The canonical SMILES for 1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea is CN1CCN(c2ccc(CNC(=O)NC3CCCc4occc43)cn2)CC1.
What is the InChIKey of 1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea?
The InChIKey is CFJOYUBBVILAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-24-8-10-25(11-9-24)19-6-5-15(13-21-19)14-22-20(26)23-17-3-2-4-18-16(17)7-12-27-18/h5-7,12-13,17H,2-4,8-11,14H2,1H3,(H2,22,23,26).
What are the key properties of 1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea?
1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea has a molecular weight of 369.47 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea is sourced from PubChem (CID 86995051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).