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1-ethyl-3-[3-[7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea

C28H32N6O — CID 59321072

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-ethyl-3-[3-[7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea
SMILESCCNC(=O)Nc1cccc(-c2cnc3cc(-c4cccc(CN5CCN(C)CC5)c4)ccn23)c1
InChIInChI=1S/C28H32N6O/c1-3-29-28(35)31-25-9-5-8-24(17-25)26-19-30-27-18-23(10-11-34(26)27)22-7-4-6-21(16-22)20-33-14-12-32(2)13-15-33/h4-11,16-19H,3,12-15,20H2,1-2H3,(H2,29,31,35)
InChIKeyKFZFPYAMHCZAGF-UHFFFAOYSA-N
MW468.61 g/mol
LogP4.56
Rot. Bonds6

About 1-ethyl-3-[3-[7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea

1-ethyl-3-[3-[7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea (PubChem CID 59321072) has the molecular formula C28H32N6O and a molecular weight of 468.61 g/mol. Its IUPAC name is 1-ethyl-3-[3-[7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[3-[7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea
PubChem CID59321072
Molecular FormulaC28H32N6O
Molecular Weight468.61 g/mol
Exact Mass468.26
IUPAC Name1-ethyl-3-[3-[7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea
SMILESCCNC(=O)Nc1cccc(-c2cnc3cc(-c4cccc(CN5CCN(C)CC5)c4)ccn23)c1
InChIInChI=1S/C28H32N6O/c1-3-29-28(35)31-25-9-5-8-24(17-25)26-19-30-27-18-23(10-11-34(26)27)22-7-4-6-21(16-22)20-33-14-12-32(2)13-15-33/h4-11,16-19H,3,12-15,20H2,1-2H3,(H2,29,31,35)
InChIKeyKFZFPYAMHCZAGF-UHFFFAOYSA-N
XLogP4.56
TPSA64.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.61
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea?
The IUPAC name of 1-ethyl-3-[3-[7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea (CID 59321072) is 1-ethyl-3-[3-[7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[3-[7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea?
The canonical SMILES for 1-ethyl-3-[3-[7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea is CCNC(=O)Nc1cccc(-c2cnc3cc(-c4cccc(CN5CCN(C)CC5)c4)ccn23)c1.
What is the InChIKey of 1-ethyl-3-[3-[7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea?
The InChIKey is KFZFPYAMHCZAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O/c1-3-29-28(35)31-25-9-5-8-24(17-25)26-19-30-27-18-23(10-11-34(26)27)22-7-4-6-21(16-22)20-33-14-12-32(2)13-15-33/h4-11,16-19H,3,12-15,20H2,1-2H3,(H2,29,31,35).
What are the key properties of 1-ethyl-3-[3-[7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea?
1-ethyl-3-[3-[7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea has a molecular weight of 468.61 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea is sourced from PubChem (CID 59321072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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