1-[4-[4-amino-6-(methoxymethyl)-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C28H30F4N8O2 — CID 23652962

IUPAC1-[4-[4-amino-6-(methoxymethyl)-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCOCc1c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2c(N)ncnn2c1CN1CCN(C)CC1
InChIInChI=1S/C28H30F4N8O2/c1-38-9-11-39(12-10-38)14-23-20(15-42-2)24(25-26(33)34-16-35-40(23)25)17-3-6-19(7-4-17)36-27(41)37-22-13-18(28(30,31)32)5-8-21(22)29/h3-8,13,16H,9-12,14-15H2,1-2H3,(H2,33,34,35)(H2,36,37,41)
InChIKeyHIVKCUMQGADFOH-UHFFFAOYSA-N
MW586.59 g/mol
LogP4.67
Rot. Bonds7

About 1-[4-[4-amino-6-(methoxymethyl)-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[4-[4-amino-6-(methoxymethyl)-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 23652962) has the molecular formula C28H30F4N8O2 and a molecular weight of 586.59 g/mol. Its IUPAC name is 1-[4-[4-amino-6-(methoxymethyl)-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[4-amino-6-(methoxymethyl)-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID23652962
Molecular FormulaC28H30F4N8O2
Molecular Weight586.59 g/mol
Exact Mass586.24
IUPAC Name1-[4-[4-amino-6-(methoxymethyl)-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCOCc1c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2c(N)ncnn2c1CN1CCN(C)CC1
InChIInChI=1S/C28H30F4N8O2/c1-38-9-11-39(12-10-38)14-23-20(15-42-2)24(25-26(33)34-16-35-40(23)25)17-3-6-19(7-4-17)36-27(41)37-22-13-18(28(30,31)32)5-8-21(22)29/h3-8,13,16H,9-12,14-15H2,1-2H3,(H2,33,34,35)(H2,36,37,41)
InChIKeyHIVKCUMQGADFOH-UHFFFAOYSA-N
XLogP4.67
TPSA113.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.59
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[4-[4-amino-6-(methoxymethyl)-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-6-(methoxymethyl)-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[4-amino-6-(methoxymethyl)-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 23652962) is 1-[4-[4-amino-6-(methoxymethyl)-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[4-amino-6-(methoxymethyl)-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[4-amino-6-(methoxymethyl)-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is COCc1c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2c(N)ncnn2c1CN1CCN(C)CC1.
What is the InChIKey of 1-[4-[4-amino-6-(methoxymethyl)-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is HIVKCUMQGADFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N8O2/c1-38-9-11-39(12-10-38)14-23-20(15-42-2)24(25-26(33)34-16-35-40(23)25)17-3-6-19(7-4-17)36-27(41)37-22-13-18(28(30,31)32)5-8-21(22)29/h3-8,13,16H,9-12,14-15H2,1-2H3,(H2,33,34,35)(H2,36,37,41).
What are the key properties of 1-[4-[4-amino-6-(methoxymethyl)-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[4-[4-amino-6-(methoxymethyl)-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 586.59 g/mol, XLogP of 4.67, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-6-(methoxymethyl)-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 23652962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).