3-[[4-[5-chloro-3-methyl-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

C26H26ClF3N6O3 — CID 170961125

IUPAC3-[[4-[5-chloro-3-methyl-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
SMILESCc1cc(Cl)cc(-c2ncnn3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)cc23)c1CC1CNC[C@H](C)O1
InChIInChI=1S/C26H26ClF3N6O3/c1-15-5-18(27)7-21(20(15)8-19-10-31-9-16(2)39-19)24-22-6-17(12-36(22)33-14-32-24)11-35-23(37)3-4-34(25(35)38)13-26(28,29)30/h3-7,12,14,16,19,31H,8-11,13H2,1-2H3/t16-,19?/m0/s1
InChIKeyHCHQDOWJILQDAM-UCFFOFKASA-N
MW562.98 g/mol
LogP3.21
Rot. Bonds6

About 3-[[4-[5-chloro-3-methyl-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

3-[[4-[5-chloro-3-methyl-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (PubChem CID 170961125) has the molecular formula C26H26ClF3N6O3 and a molecular weight of 562.98 g/mol. Its IUPAC name is 3-[[4-[5-chloro-3-methyl-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[[4-[5-chloro-3-methyl-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
PubChem CID170961125
Molecular FormulaC26H26ClF3N6O3
Molecular Weight562.98 g/mol
Exact Mass562.17
IUPAC Name3-[[4-[5-chloro-3-methyl-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
SMILESCc1cc(Cl)cc(-c2ncnn3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)cc23)c1CC1CNC[C@H](C)O1
InChIInChI=1S/C26H26ClF3N6O3/c1-15-5-18(27)7-21(20(15)8-19-10-31-9-16(2)39-19)24-22-6-17(12-36(22)33-14-32-24)11-35-23(37)3-4-34(25(35)38)13-26(28,29)30/h3-7,12,14,16,19,31H,8-11,13H2,1-2H3/t16-,19?/m0/s1
InChIKeyHCHQDOWJILQDAM-UCFFOFKASA-N
XLogP3.21
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.98
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[[4-[5-chloro-3-methyl-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-chloro-3-methyl-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[[4-[5-chloro-3-methyl-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (CID 170961125) is 3-[[4-[5-chloro-3-methyl-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[[4-[5-chloro-3-methyl-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[[4-[5-chloro-3-methyl-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is Cc1cc(Cl)cc(-c2ncnn3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)cc23)c1CC1CNC[C@H](C)O1.
What is the InChIKey of 3-[[4-[5-chloro-3-methyl-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The InChIKey is HCHQDOWJILQDAM-UCFFOFKASA-N. The full InChI is InChI=1S/C26H26ClF3N6O3/c1-15-5-18(27)7-21(20(15)8-19-10-31-9-16(2)39-19)24-22-6-17(12-36(22)33-14-32-24)11-35-23(37)3-4-34(25(35)38)13-26(28,29)30/h3-7,12,14,16,19,31H,8-11,13H2,1-2H3/t16-,19?/m0/s1.
What are the key properties of 3-[[4-[5-chloro-3-methyl-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
3-[[4-[5-chloro-3-methyl-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione has a molecular weight of 562.98 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-chloro-3-methyl-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 170961125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).