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

C29H27F3N8O2 — CID 58934042

IUPAC1-[3-[8-[2-aminoethyl(pyridin-4-ylmethyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2cccc(-c3cn4ccnc4c(N(CCN)Cc4ccncc4)n3)c2)cc1C(F)(F)F
InChIInChI=1S/C29H27F3N8O2/c1-42-25-6-5-22(16-23(25)29(30,31)32)37-28(41)36-21-4-2-3-20(15-21)24-18-40-14-12-35-26(40)27(38-24)39(13-9-33)17-19-7-10-34-11-8-19/h2-8,10-12,14-16,18H,9,13,17,33H2,1H3,(H2,36,37,41)
InChIKeyIXBLAOFXVYMVKT-UHFFFAOYSA-N
MW576.58 g/mol
LogP5.43
Rot. Bonds9

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

1-[3-[8-[2-aminoethyl(pyridin-4-ylmethyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea (PubChem CID 58934042) has the molecular formula C29H27F3N8O2 and a molecular weight of 576.58 g/mol. Its IUPAC name is 1-[3-[8-[2-aminoethyl(pyridin-4-ylmethyl)amino]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]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea
PubChem CID58934042
Molecular FormulaC29H27F3N8O2
Molecular Weight576.58 g/mol
Exact Mass576.22
IUPAC Name1-[3-[8-[2-aminoethyl(pyridin-4-ylmethyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2cccc(-c3cn4ccnc4c(N(CCN)Cc4ccncc4)n3)c2)cc1C(F)(F)F
InChIInChI=1S/C29H27F3N8O2/c1-42-25-6-5-22(16-23(25)29(30,31)32)37-28(41)36-21-4-2-3-20(15-21)24-18-40-14-12-35-26(40)27(38-24)39(13-9-33)17-19-7-10-34-11-8-19/h2-8,10-12,14-16,18H,9,13,17,33H2,1H3,(H2,36,37,41)
InChIKeyIXBLAOFXVYMVKT-UHFFFAOYSA-N
XLogP5.43
TPSA122.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.58
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[8-[2-aminoethyl(pyridin-4-ylmethyl)amino]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]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea (CID 58934042) is 1-[3-[8-[2-aminoethyl(pyridin-4-ylmethyl)amino]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]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]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea is COc1ccc(NC(=O)Nc2cccc(-c3cn4ccnc4c(N(CCN)Cc4ccncc4)n3)c2)cc1C(F)(F)F.
What is the InChIKey of 1-[3-[8-[2-aminoethyl(pyridin-4-ylmethyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea?
The InChIKey is IXBLAOFXVYMVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N8O2/c1-42-25-6-5-22(16-23(25)29(30,31)32)37-28(41)36-21-4-2-3-20(15-21)24-18-40-14-12-35-26(40)27(38-24)39(13-9-33)17-19-7-10-34-11-8-19/h2-8,10-12,14-16,18H,9,13,17,33H2,1H3,(H2,36,37,41).
What are the key properties of 1-[3-[8-[2-aminoethyl(pyridin-4-ylmethyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea?
1-[3-[8-[2-aminoethyl(pyridin-4-ylmethyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea has a molecular weight of 576.58 g/mol, XLogP of 5.43, 9 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]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 58934042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).