1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4-fluoro-2,3-dihydro-1H-inden-1-yl)urea

C22H28FN5O — CID 86838338

IUPAC1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4-fluoro-2,3-dihydro-1H-inden-1-yl)urea
SMILESCCN1CCN(c2ccc(CNC(=O)NC3CCc4c(F)cccc43)cn2)CC1
InChIInChI=1S/C22H28FN5O/c1-2-27-10-12-28(13-11-27)21-9-6-16(14-24-21)15-25-22(29)26-20-8-7-17-18(20)4-3-5-19(17)23/h3-6,9,14,20H,2,7-8,10-13,15H2,1H3,(H2,25,26,29)
InChIKeyRJZCGIYUVVLLRM-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.85
Rot. Bonds5

About 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4-fluoro-2,3-dihydro-1H-inden-1-yl)urea

1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4-fluoro-2,3-dihydro-1H-inden-1-yl)urea (PubChem CID 86838338) has the molecular formula C22H28FN5O and a molecular weight of 397.50 g/mol. Its IUPAC name is 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4-fluoro-2,3-dihydro-1H-inden-1-yl)urea.

Molecular Properties

Compound Name1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4-fluoro-2,3-dihydro-1H-inden-1-yl)urea
PubChem CID86838338
Molecular FormulaC22H28FN5O
Molecular Weight397.50 g/mol
Exact Mass397.23
IUPAC Name1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4-fluoro-2,3-dihydro-1H-inden-1-yl)urea
SMILESCCN1CCN(c2ccc(CNC(=O)NC3CCc4c(F)cccc43)cn2)CC1
InChIInChI=1S/C22H28FN5O/c1-2-27-10-12-28(13-11-27)21-9-6-16(14-24-21)15-25-22(29)26-20-8-7-17-18(20)4-3-5-19(17)23/h3-6,9,14,20H,2,7-8,10-13,15H2,1H3,(H2,25,26,29)
InChIKeyRJZCGIYUVVLLRM-UHFFFAOYSA-N
XLogP2.85
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4-fluoro-2,3-dihydro-1H-inden-1-yl)urea?
The IUPAC name of 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4-fluoro-2,3-dihydro-1H-inden-1-yl)urea (CID 86838338) is 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4-fluoro-2,3-dihydro-1H-inden-1-yl)urea.
What is the SMILES notation for 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4-fluoro-2,3-dihydro-1H-inden-1-yl)urea?
The canonical SMILES for 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4-fluoro-2,3-dihydro-1H-inden-1-yl)urea is CCN1CCN(c2ccc(CNC(=O)NC3CCc4c(F)cccc43)cn2)CC1.
What is the InChIKey of 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4-fluoro-2,3-dihydro-1H-inden-1-yl)urea?
The InChIKey is RJZCGIYUVVLLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O/c1-2-27-10-12-28(13-11-27)21-9-6-16(14-24-21)15-25-22(29)26-20-8-7-17-18(20)4-3-5-19(17)23/h3-6,9,14,20H,2,7-8,10-13,15H2,1H3,(H2,25,26,29).
What are the key properties of 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4-fluoro-2,3-dihydro-1H-inden-1-yl)urea?
1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4-fluoro-2,3-dihydro-1H-inden-1-yl)urea has a molecular weight of 397.50 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4-fluoro-2,3-dihydro-1H-inden-1-yl)urea is sourced from PubChem (CID 86838338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).