1-[3-[8-[[2-aminoethyl(pyridin-4-ylmethyl)amino]methyl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea

C30H29F3N8O2 — CID 58934048

IUPAC1-[3-[8-[[2-aminoethyl(pyridin-4-ylmethyl)amino]methyl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2cccc(-c3cn4ccnc4c(CN(CCN)Cc4ccncc4)n3)c2)cc1C(F)(F)F
InChIInChI=1S/C30H29F3N8O2/c1-43-27-6-5-23(16-24(27)30(31,32)33)38-29(42)37-22-4-2-3-21(15-22)25-19-41-14-12-36-28(41)26(39-25)18-40(13-9-34)17-20-7-10-35-11-8-20/h2-8,10-12,14-16,19H,9,13,17-18,34H2,1H3,(H2,37,38,42)
InChIKeyIYMGHJWKIBROFX-UHFFFAOYSA-N
MW590.61 g/mol
LogP5.42
Rot. Bonds10

About 1-[3-[8-[[2-aminoethyl(pyridin-4-ylmethyl)amino]methyl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea

1-[3-[8-[[2-aminoethyl(pyridin-4-ylmethyl)amino]methyl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea (PubChem CID 58934048) has the molecular formula C30H29F3N8O2 and a molecular weight of 590.61 g/mol. Its IUPAC name is 1-[3-[8-[[2-aminoethyl(pyridin-4-ylmethyl)amino]methyl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[8-[[2-aminoethyl(pyridin-4-ylmethyl)amino]methyl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea
PubChem CID58934048
Molecular FormulaC30H29F3N8O2
Molecular Weight590.61 g/mol
Exact Mass590.24
IUPAC Name1-[3-[8-[[2-aminoethyl(pyridin-4-ylmethyl)amino]methyl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2cccc(-c3cn4ccnc4c(CN(CCN)Cc4ccncc4)n3)c2)cc1C(F)(F)F
InChIInChI=1S/C30H29F3N8O2/c1-43-27-6-5-23(16-24(27)30(31,32)33)38-29(42)37-22-4-2-3-21(15-22)25-19-41-14-12-36-28(41)26(39-25)18-40(13-9-34)17-20-7-10-35-11-8-20/h2-8,10-12,14-16,19H,9,13,17-18,34H2,1H3,(H2,37,38,42)
InChIKeyIYMGHJWKIBROFX-UHFFFAOYSA-N
XLogP5.42
TPSA122.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.61
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[3-[8-[[2-aminoethyl(pyridin-4-ylmethyl)amino]methyl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[8-[[2-aminoethyl(pyridin-4-ylmethyl)amino]methyl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[8-[[2-aminoethyl(pyridin-4-ylmethyl)amino]methyl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea (CID 58934048) is 1-[3-[8-[[2-aminoethyl(pyridin-4-ylmethyl)amino]methyl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[8-[[2-aminoethyl(pyridin-4-ylmethyl)amino]methyl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[8-[[2-aminoethyl(pyridin-4-ylmethyl)amino]methyl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea is COc1ccc(NC(=O)Nc2cccc(-c3cn4ccnc4c(CN(CCN)Cc4ccncc4)n3)c2)cc1C(F)(F)F.
What is the InChIKey of 1-[3-[8-[[2-aminoethyl(pyridin-4-ylmethyl)amino]methyl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea?
The InChIKey is IYMGHJWKIBROFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N8O2/c1-43-27-6-5-23(16-24(27)30(31,32)33)38-29(42)37-22-4-2-3-21(15-22)25-19-41-14-12-36-28(41)26(39-25)18-40(13-9-34)17-20-7-10-35-11-8-20/h2-8,10-12,14-16,19H,9,13,17-18,34H2,1H3,(H2,37,38,42).
What are the key properties of 1-[3-[8-[[2-aminoethyl(pyridin-4-ylmethyl)amino]methyl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea?
1-[3-[8-[[2-aminoethyl(pyridin-4-ylmethyl)amino]methyl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea has a molecular weight of 590.61 g/mol, XLogP of 5.42, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[8-[[2-aminoethyl(pyridin-4-ylmethyl)amino]methyl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 58934048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).