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;hydrochloride

C26H27Cl2F3N6O3 — CID 170961124

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;hydrochloride
SMILESCc1cc(Cl)cc(-c2ncnn3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)cc23)c1CC1CNC[C@H](C)O1.Cl
InChIInChI=1S/C26H26ClF3N6O3.ClH/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;1H/t16-,19?;/m0./s1
InChIKeyMBPHDBHBRDAPTK-IFWFERPOSA-N
MW599.44 g/mol
LogP3.63
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;hydrochloride

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;hydrochloride (PubChem CID 170961124) has the molecular formula C26H27Cl2F3N6O3 and a molecular weight of 599.44 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;hydrochloride.

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;hydrochloride
PubChem CID170961124
Molecular FormulaC26H27Cl2F3N6O3
Molecular Weight599.44 g/mol
Exact Mass598.15
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;hydrochloride
SMILESCc1cc(Cl)cc(-c2ncnn3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)cc23)c1CC1CNC[C@H](C)O1.Cl
InChIInChI=1S/C26H26ClF3N6O3.ClH/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;1H/t16-,19?;/m0./s1
InChIKeyMBPHDBHBRDAPTK-IFWFERPOSA-N
XLogP3.63
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.44
LogP ≤ 53.63
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;hydrochloride 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;hydrochloride?
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;hydrochloride (CID 170961124) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride is Cc1cc(Cl)cc(-c2ncnn3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)cc23)c1CC1CNC[C@H](C)O1.Cl.
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;hydrochloride?
The InChIKey is MBPHDBHBRDAPTK-IFWFERPOSA-N. The full InChI is InChI=1S/C26H26ClF3N6O3.ClH/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;1H/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;hydrochloride?
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;hydrochloride has a molecular weight of 599.44 g/mol, XLogP of 3.63, 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;hydrochloride is sourced from PubChem (CID 170961124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).