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

C29H31F4N7O3 — CID 23653035

IUPAC1-[4-[4-amino-7-[(2,6-dimethylmorpholin-4-yl)methyl]-6-(methoxymethyl)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)ncnn2c1CN1CC(C)OC(C)C1
InChIInChI=1S/C29H31F4N7O3/c1-16-11-39(12-17(2)43-16)13-24-21(14-42-3)25(26-27(34)35-15-36-40(24)26)18-4-7-20(8-5-18)37-28(41)38-23-10-19(29(31,32)33)6-9-22(23)30/h4-10,15-17H,11-14H2,1-3H3,(H2,34,35,36)(H2,37,38,41)
InChIKeySYKXTKYIBAQQSB-UHFFFAOYSA-N
MW601.61 g/mol
LogP5.54
Rot. Bonds7

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

1-[4-[4-amino-7-[(2,6-dimethylmorpholin-4-yl)methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 23653035) has the molecular formula C29H31F4N7O3 and a molecular weight of 601.61 g/mol. Its IUPAC name is 1-[4-[4-amino-7-[(2,6-dimethylmorpholin-4-yl)methyl]-6-(methoxymethyl)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-7-[(2,6-dimethylmorpholin-4-yl)methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID23653035
Molecular FormulaC29H31F4N7O3
Molecular Weight601.61 g/mol
Exact Mass601.24
IUPAC Name1-[4-[4-amino-7-[(2,6-dimethylmorpholin-4-yl)methyl]-6-(methoxymethyl)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)ncnn2c1CN1CC(C)OC(C)C1
InChIInChI=1S/C29H31F4N7O3/c1-16-11-39(12-17(2)43-16)13-24-21(14-42-3)25(26-27(34)35-15-36-40(24)26)18-4-7-20(8-5-18)37-28(41)38-23-10-19(29(31,32)33)6-9-22(23)30/h4-10,15-17H,11-14H2,1-3H3,(H2,34,35,36)(H2,37,38,41)
InChIKeySYKXTKYIBAQQSB-UHFFFAOYSA-N
XLogP5.54
TPSA119.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.61
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-[(2,6-dimethylmorpholin-4-yl)methyl]-6-(methoxymethyl)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-7-[(2,6-dimethylmorpholin-4-yl)methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 23653035) is 1-[4-[4-amino-7-[(2,6-dimethylmorpholin-4-yl)methyl]-6-(methoxymethyl)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-7-[(2,6-dimethylmorpholin-4-yl)methyl]-6-(methoxymethyl)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-7-[(2,6-dimethylmorpholin-4-yl)methyl]-6-(methoxymethyl)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)ncnn2c1CN1CC(C)OC(C)C1.
What is the InChIKey of 1-[4-[4-amino-7-[(2,6-dimethylmorpholin-4-yl)methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is SYKXTKYIBAQQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4N7O3/c1-16-11-39(12-17(2)43-16)13-24-21(14-42-3)25(26-27(34)35-15-36-40(24)26)18-4-7-20(8-5-18)37-28(41)38-23-10-19(29(31,32)33)6-9-22(23)30/h4-10,15-17H,11-14H2,1-3H3,(H2,34,35,36)(H2,37,38,41).
What are the key properties of 1-[4-[4-amino-7-[(2,6-dimethylmorpholin-4-yl)methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[4-[4-amino-7-[(2,6-dimethylmorpholin-4-yl)methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 601.61 g/mol, XLogP of 5.54, 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-7-[(2,6-dimethylmorpholin-4-yl)methyl]-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 23653035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).