1-[3-[7-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2-difluoro-2-phosphanylethyl)urea

C21H23F2N6O2P — CID 143908204

IUPAC1-[3-[7-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2-difluoro-2-phosphanylethyl)urea
SMILESCO/C(N)=C/C=C(\N)c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)P)c3)cnc2c1
InChIInChI=1S/C21H23F2N6O2P/c1-31-18(25)6-5-16(24)13-7-8-29-17(11-26-19(29)10-13)14-3-2-4-15(9-14)28-20(30)27-12-21(22,23)32/h2-11H,12,24-25,32H2,1H3,(H2,27,28,30)/b16-5-,18-6+
InChIKeyUFMCSDYHFOJFGP-WSAZBVPLSA-N
MW460.43 g/mol
LogP3.34
Rot. Bonds7

About 1-[3-[7-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2-difluoro-2-phosphanylethyl)urea

1-[3-[7-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2-difluoro-2-phosphanylethyl)urea (PubChem CID 143908204) has the molecular formula C21H23F2N6O2P and a molecular weight of 460.43 g/mol. Its IUPAC name is 1-[3-[7-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2-difluoro-2-phosphanylethyl)urea.

Molecular Properties

Compound Name1-[3-[7-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2-difluoro-2-phosphanylethyl)urea
PubChem CID143908204
Molecular FormulaC21H23F2N6O2P
Molecular Weight460.43 g/mol
Exact Mass460.16
IUPAC Name1-[3-[7-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2-difluoro-2-phosphanylethyl)urea
SMILESCO/C(N)=C/C=C(\N)c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)P)c3)cnc2c1
InChIInChI=1S/C21H23F2N6O2P/c1-31-18(25)6-5-16(24)13-7-8-29-17(11-26-19(29)10-13)14-3-2-4-15(9-14)28-20(30)27-12-21(22,23)32/h2-11H,12,24-25,32H2,1H3,(H2,27,28,30)/b16-5-,18-6+
InChIKeyUFMCSDYHFOJFGP-WSAZBVPLSA-N
XLogP3.34
TPSA119.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.43
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[3-[7-[1-(methoxyamino)prop-1-enyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 123311856
3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]benzamide
CID 59320936
1-[3-(7-methoxyimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59320981
1-[3-[7-[N'-[(E)-5-methylhept-3-en-4-yl]carbamimidoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 143706985
1-[3-(7-methylimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59321130
2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]propan-2-yl formate
CID 87510363
1-[3-[7-(1-ethylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59321171
N-(1-methylimidazol-2-yl)-3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboxamide
CID 25264029
N-ethyl-3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]benzamide;formic acid
CID 68595103
1-[3-[7-(N-iminocarbamimidoyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 143707202
[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]boronic acid
CID 59320848
ethanimidoyl 3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboximidothioate
CID 143706948

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2-difluoro-2-phosphanylethyl)urea?
The IUPAC name of 1-[3-[7-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2-difluoro-2-phosphanylethyl)urea (CID 143908204) is 1-[3-[7-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2-difluoro-2-phosphanylethyl)urea.
What is the SMILES notation for 1-[3-[7-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2-difluoro-2-phosphanylethyl)urea?
The canonical SMILES for 1-[3-[7-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2-difluoro-2-phosphanylethyl)urea is CO/C(N)=C/C=C(\N)c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)P)c3)cnc2c1.
What is the InChIKey of 1-[3-[7-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2-difluoro-2-phosphanylethyl)urea?
The InChIKey is UFMCSDYHFOJFGP-WSAZBVPLSA-N. The full InChI is InChI=1S/C21H23F2N6O2P/c1-31-18(25)6-5-16(24)13-7-8-29-17(11-26-19(29)10-13)14-3-2-4-15(9-14)28-20(30)27-12-21(22,23)32/h2-11H,12,24-25,32H2,1H3,(H2,27,28,30)/b16-5-,18-6+.
What are the key properties of 1-[3-[7-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2-difluoro-2-phosphanylethyl)urea?
1-[3-[7-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2-difluoro-2-phosphanylethyl)urea has a molecular weight of 460.43 g/mol, XLogP of 3.34, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2-difluoro-2-phosphanylethyl)urea is sourced from PubChem (CID 143908204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).