1-[4-[4-amino-7-(morpholin-4-ylmethyl)-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-chlorophenyl]-3-(3-methylphenyl)urea

C25H28ClN7O2 — CID 71190786

IUPAC1-[4-[4-amino-7-(morpholin-4-ylmethyl)-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-chlorophenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(C3C=C(CN4CCOCC4)N4N=CN=C(N)C34)cc2Cl)c1
InChIInChI=1S/C25H28ClN7O2/c1-16-3-2-4-18(11-16)30-25(34)31-22-6-5-17(12-21(22)26)20-13-19(14-32-7-9-35-10-8-32)33-23(20)24(27)28-15-29-33/h2-6,11-13,15,20,23H,7-10,14H2,1H3,(H2,27,28,29)(H2,30,31,34)
InChIKeyWIRJIXIQROWDHH-UHFFFAOYSA-N
MW494.00 g/mol
LogP3.59
Rot. Bonds5

About 1-[4-[4-amino-7-(morpholin-4-ylmethyl)-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-chlorophenyl]-3-(3-methylphenyl)urea

1-[4-[4-amino-7-(morpholin-4-ylmethyl)-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-chlorophenyl]-3-(3-methylphenyl)urea (PubChem CID 71190786) has the molecular formula C25H28ClN7O2 and a molecular weight of 494.00 g/mol. Its IUPAC name is 1-[4-[4-amino-7-(morpholin-4-ylmethyl)-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-chlorophenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-7-(morpholin-4-ylmethyl)-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-chlorophenyl]-3-(3-methylphenyl)urea
PubChem CID71190786
Molecular FormulaC25H28ClN7O2
Molecular Weight494.00 g/mol
Exact Mass493.20
IUPAC Name1-[4-[4-amino-7-(morpholin-4-ylmethyl)-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-chlorophenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(C3C=C(CN4CCOCC4)N4N=CN=C(N)C34)cc2Cl)c1
InChIInChI=1S/C25H28ClN7O2/c1-16-3-2-4-18(11-16)30-25(34)31-22-6-5-17(12-21(22)26)20-13-19(14-32-7-9-35-10-8-32)33-23(20)24(27)28-15-29-33/h2-6,11-13,15,20,23H,7-10,14H2,1H3,(H2,27,28,29)(H2,30,31,34)
InChIKeyWIRJIXIQROWDHH-UHFFFAOYSA-N
XLogP3.59
TPSA107.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.00
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-amino-7-(morpholin-4-ylmethyl)-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-chlorophenyl]-3-(3-methylphenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-(morpholin-4-ylmethyl)-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-chlorophenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[4-[4-amino-7-(morpholin-4-ylmethyl)-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-chlorophenyl]-3-(3-methylphenyl)urea (CID 71190786) is 1-[4-[4-amino-7-(morpholin-4-ylmethyl)-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-chlorophenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[4-[4-amino-7-(morpholin-4-ylmethyl)-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-chlorophenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[4-[4-amino-7-(morpholin-4-ylmethyl)-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-chlorophenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2ccc(C3C=C(CN4CCOCC4)N4N=CN=C(N)C34)cc2Cl)c1.
What is the InChIKey of 1-[4-[4-amino-7-(morpholin-4-ylmethyl)-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-chlorophenyl]-3-(3-methylphenyl)urea?
The InChIKey is WIRJIXIQROWDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN7O2/c1-16-3-2-4-18(11-16)30-25(34)31-22-6-5-17(12-21(22)26)20-13-19(14-32-7-9-35-10-8-32)33-23(20)24(27)28-15-29-33/h2-6,11-13,15,20,23H,7-10,14H2,1H3,(H2,27,28,29)(H2,30,31,34).
What are the key properties of 1-[4-[4-amino-7-(morpholin-4-ylmethyl)-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-chlorophenyl]-3-(3-methylphenyl)urea?
1-[4-[4-amino-7-(morpholin-4-ylmethyl)-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-chlorophenyl]-3-(3-methylphenyl)urea has a molecular weight of 494.00 g/mol, XLogP of 3.59, 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)-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-chlorophenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 71190786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).