1-[3-[7-[(Z)-1-amino-4-imino-4-morpholin-4-ylbut-1-enyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C24H26F3N7O2 — CID 86766753

IUPAC1-[3-[7-[(Z)-1-amino-4-imino-4-morpholin-4-ylbut-1-enyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILES[H]/N=C(/C/C=C(\N)c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1)N1CCOCC1
InChIInChI=1S/C24H26F3N7O2/c25-24(26,27)15-31-23(35)32-18-3-1-2-17(12-18)20-14-30-22-13-16(6-7-34(20)22)19(28)4-5-21(29)33-8-10-36-11-9-33/h1-4,6-7,12-14,29H,5,8-11,15,28H2,(H2,31,32,35)/b19-4-,29-21-
InChIKeyXEIJGSZLPPJMDB-WVZRWYNQSA-N
MW501.51 g/mol
LogP3.68
Rot. Bonds6

About 1-[3-[7-[(Z)-1-amino-4-imino-4-morpholin-4-ylbut-1-enyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-[7-[(Z)-1-amino-4-imino-4-morpholin-4-ylbut-1-enyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 86766753) has the molecular formula C24H26F3N7O2 and a molecular weight of 501.51 g/mol. Its IUPAC name is 1-[3-[7-[(Z)-1-amino-4-imino-4-morpholin-4-ylbut-1-enyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-[7-[(Z)-1-amino-4-imino-4-morpholin-4-ylbut-1-enyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID86766753
Molecular FormulaC24H26F3N7O2
Molecular Weight501.51 g/mol
Exact Mass501.21
IUPAC Name1-[3-[7-[(Z)-1-amino-4-imino-4-morpholin-4-ylbut-1-enyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILES[H]/N=C(/C/C=C(\N)c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1)N1CCOCC1
InChIInChI=1S/C24H26F3N7O2/c25-24(26,27)15-31-23(35)32-18-3-1-2-17(12-18)20-14-30-22-13-16(6-7-34(20)22)19(28)4-5-21(29)33-8-10-36-11-9-33/h1-4,6-7,12-14,29H,5,8-11,15,28H2,(H2,31,32,35)/b19-4-,29-21-
InChIKeyXEIJGSZLPPJMDB-WVZRWYNQSA-N
XLogP3.68
TPSA120.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[(Z)-1-amino-4-imino-4-morpholin-4-ylbut-1-enyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-[7-[(Z)-1-amino-4-imino-4-morpholin-4-ylbut-1-enyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 86766753) is 1-[3-[7-[(Z)-1-amino-4-imino-4-morpholin-4-ylbut-1-enyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[3-[7-[(Z)-1-amino-4-imino-4-morpholin-4-ylbut-1-enyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-[7-[(Z)-1-amino-4-imino-4-morpholin-4-ylbut-1-enyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is [H]/N=C(/C/C=C(\N)c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1)N1CCOCC1.
What is the InChIKey of 1-[3-[7-[(Z)-1-amino-4-imino-4-morpholin-4-ylbut-1-enyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is XEIJGSZLPPJMDB-WVZRWYNQSA-N. The full InChI is InChI=1S/C24H26F3N7O2/c25-24(26,27)15-31-23(35)32-18-3-1-2-17(12-18)20-14-30-22-13-16(6-7-34(20)22)19(28)4-5-21(29)33-8-10-36-11-9-33/h1-4,6-7,12-14,29H,5,8-11,15,28H2,(H2,31,32,35)/b19-4-,29-21-.
What are the key properties of 1-[3-[7-[(Z)-1-amino-4-imino-4-morpholin-4-ylbut-1-enyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[7-[(Z)-1-amino-4-imino-4-morpholin-4-ylbut-1-enyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 501.51 g/mol, XLogP of 3.68, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[(Z)-1-amino-4-imino-4-morpholin-4-ylbut-1-enyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 86766753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).