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

C30H26Cl2FN7O2 — CID 69329229

IUPAC1-[4-[4-anilino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(-c2cc(CN3CCOCC3)n3ncnc(Nc4ccccc4)c23)cc1F
InChIInChI=1S/C30H26Cl2FN7O2/c31-24-8-7-21(15-25(24)32)37-30(41)38-27-9-6-19(14-26(27)33)23-16-22(17-39-10-12-42-13-11-39)40-28(23)29(34-18-35-40)36-20-4-2-1-3-5-20/h1-9,14-16,18H,10-13,17H2,(H,34,35,36)(H2,37,38,41)
InChIKeyKMKKUMVVQMCPSS-UHFFFAOYSA-N
MW606.49 g/mol
LogP7.06
Rot. Bonds7

About 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

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 (PubChem CID 69329229) has the molecular formula C30H26Cl2FN7O2 and a molecular weight of 606.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[4-[4-anilino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea
PubChem CID69329229
Molecular FormulaC30H26Cl2FN7O2
Molecular Weight606.49 g/mol
Exact Mass605.15
IUPAC Name1-[4-[4-anilino-7-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(-c2cc(CN3CCOCC3)n3ncnc(Nc4ccccc4)c23)cc1F
InChIInChI=1S/C30H26Cl2FN7O2/c31-24-8-7-21(15-25(24)32)37-30(41)38-27-9-6-19(14-26(27)33)23-16-22(17-39-10-12-42-13-11-39)40-28(23)29(34-18-35-40)36-20-4-2-1-3-5-20/h1-9,14-16,18H,10-13,17H2,(H,34,35,36)(H2,37,38,41)
InChIKeyKMKKUMVVQMCPSS-UHFFFAOYSA-N
XLogP7.06
TPSA95.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.49
LogP ≤ 57.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(-c2cc(CN3CCOCC3)n3ncnc(Nc4ccccc4)c23)cc1F.
What is the InChIKey of 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?
The InChIKey is KMKKUMVVQMCPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2FN7O2/c31-24-8-7-21(15-25(24)32)37-30(41)38-27-9-6-19(14-26(27)33)23-16-22(17-39-10-12-42-13-11-39)40-28(23)29(34-18-35-40)36-20-4-2-1-3-5-20/h1-9,14-16,18H,10-13,17H2,(H,34,35,36)(H2,37,38,41).
What are the key properties of 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?
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 has a molecular weight of 606.49 g/mol, XLogP of 7.06, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69329229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).