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

C26H31N7O2 — CID 71190781

IUPAC1-[4-[4-amino-7-(morpholin-4-ylmethyl)-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-ethylphenyl)urea
SMILESCCc1cccc(NC(=O)Nc2ccc(C3C=C(CN4CCOCC4)N4N=CN=C(N)C34)cc2)c1
InChIInChI=1S/C26H31N7O2/c1-2-18-4-3-5-21(14-18)31-26(34)30-20-8-6-19(7-9-20)23-15-22(16-32-10-12-35-13-11-32)33-24(23)25(27)28-17-29-33/h3-9,14-15,17,23-24H,2,10-13,16H2,1H3,(H2,27,28,29)(H2,30,31,34)
InChIKeyJRIKYWFVSBSGLO-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.19
Rot. Bonds6

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

1-[4-[4-amino-7-(morpholin-4-ylmethyl)-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-ethylphenyl)urea (PubChem CID 71190781) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 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]phenyl]-3-(3-ethylphenyl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-7-(morpholin-4-ylmethyl)-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-ethylphenyl)urea
PubChem CID71190781
Molecular FormulaC26H31N7O2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC Name1-[4-[4-amino-7-(morpholin-4-ylmethyl)-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-ethylphenyl)urea
SMILESCCc1cccc(NC(=O)Nc2ccc(C3C=C(CN4CCOCC4)N4N=CN=C(N)C34)cc2)c1
InChIInChI=1S/C26H31N7O2/c1-2-18-4-3-5-21(14-18)31-26(34)30-20-8-6-19(7-9-20)23-15-22(16-32-10-12-35-13-11-32)33-24(23)25(27)28-17-29-33/h3-9,14-15,17,23-24H,2,10-13,16H2,1H3,(H2,27,28,29)(H2,30,31,34)
InChIKeyJRIKYWFVSBSGLO-UHFFFAOYSA-N
XLogP3.19
TPSA107.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.19
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]phenyl]-3-(3-ethylphenyl)urea with MolForge

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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]phenyl]-3-(3-ethylphenyl)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]phenyl]-3-(3-ethylphenyl)urea (CID 71190781) is 1-[4-[4-amino-7-(morpholin-4-ylmethyl)-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-ethylphenyl)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]phenyl]-3-(3-ethylphenyl)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]phenyl]-3-(3-ethylphenyl)urea is CCc1cccc(NC(=O)Nc2ccc(C3C=C(CN4CCOCC4)N4N=CN=C(N)C34)cc2)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]phenyl]-3-(3-ethylphenyl)urea?
The InChIKey is JRIKYWFVSBSGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O2/c1-2-18-4-3-5-21(14-18)31-26(34)30-20-8-6-19(7-9-20)23-15-22(16-32-10-12-35-13-11-32)33-24(23)25(27)28-17-29-33/h3-9,14-15,17,23-24H,2,10-13,16H2,1H3,(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]phenyl]-3-(3-ethylphenyl)urea?
1-[4-[4-amino-7-(morpholin-4-ylmethyl)-4a,5-dihydropyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-ethylphenyl)urea has a molecular weight of 473.58 g/mol, XLogP of 3.19, 6 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]phenyl]-3-(3-ethylphenyl)urea is sourced from PubChem (CID 71190781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).