1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-iodo-4-methylphenyl)urea

C25H26IN7O2 — CID 66827153

IUPAC1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-iodo-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc(-c3cc(CN4CCOCC4)n4ncnc(N)c34)cc2)cc1I
InChIInChI=1S/C25H26IN7O2/c1-16-2-5-19(12-22(16)26)31-25(34)30-18-6-3-17(4-7-18)21-13-20(14-32-8-10-35-11-9-32)33-23(21)24(27)28-15-29-33/h2-7,12-13,15H,8-11,14H2,1H3,(H2,27,28,29)(H2,30,31,34)
InChIKeyLVPVLAMQDAKGOT-UHFFFAOYSA-N
MW583.43 g/mol
LogP4.37
Rot. Bonds5

About 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-iodo-4-methylphenyl)urea

1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-iodo-4-methylphenyl)urea (PubChem CID 66827153) has the molecular formula C25H26IN7O2 and a molecular weight of 583.43 g/mol. Its IUPAC name is 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-iodo-4-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-iodo-4-methylphenyl)urea
PubChem CID66827153
Molecular FormulaC25H26IN7O2
Molecular Weight583.43 g/mol
Exact Mass583.12
IUPAC Name1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-iodo-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc(-c3cc(CN4CCOCC4)n4ncnc(N)c34)cc2)cc1I
InChIInChI=1S/C25H26IN7O2/c1-16-2-5-19(12-22(16)26)31-25(34)30-18-6-3-17(4-7-18)21-13-20(14-32-8-10-35-11-9-32)33-23(21)24(27)28-15-29-33/h2-7,12-13,15H,8-11,14H2,1H3,(H2,27,28,29)(H2,30,31,34)
InChIKeyLVPVLAMQDAKGOT-UHFFFAOYSA-N
XLogP4.37
TPSA109.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.43
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea
CID 59232176
1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methylphenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 59231974
7-(morpholin-4-ylmethyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 141191635
4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]benzaldehyde
CID 89351147
1-[4-[4-amino-7-[[4-(2,2,2-trifluoroethylsulfanyl)piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 87065257
1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,5-difluorophenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 59232226
1-[4-[4-amino-6-methyl-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-methyl-5-(trifluoromethyl)phenyl]urea
CID 163552749
tert-butyl 4-[[4-amino-5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazine-1-carboxylate
CID 150607583
1-[4-[4-amino-6-(hydroxymethyl)-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea
CID 66656645
1-[4-[4-anilino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea
CID 69329229
1-[4-[[4-amino-5-(4-amino-3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazin-1-yl]ethanone
CID 59231992
1-[4-[4-amino-7-(1,4-oxazepan-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-(3-ethylphenyl)urea
CID 66589378

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-iodo-4-methylphenyl)urea?
The IUPAC name of 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-iodo-4-methylphenyl)urea (CID 66827153) is 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-iodo-4-methylphenyl)urea.
What is the SMILES notation for 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-iodo-4-methylphenyl)urea?
The canonical SMILES for 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-iodo-4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2ccc(-c3cc(CN4CCOCC4)n4ncnc(N)c34)cc2)cc1I.
What is the InChIKey of 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-iodo-4-methylphenyl)urea?
The InChIKey is LVPVLAMQDAKGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26IN7O2/c1-16-2-5-19(12-22(16)26)31-25(34)30-18-6-3-17(4-7-18)21-13-20(14-32-8-10-35-11-9-32)33-23(21)24(27)28-15-29-33/h2-7,12-13,15H,8-11,14H2,1H3,(H2,27,28,29)(H2,30,31,34).
What are the key properties of 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-iodo-4-methylphenyl)urea?
1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-iodo-4-methylphenyl)urea has a molecular weight of 583.43 g/mol, XLogP of 4.37, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-iodo-4-methylphenyl)urea is sourced from PubChem (CID 66827153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).