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

C25H28Cl2N6O3 — CID 170961458

IUPAC3-[[4-[5-chloro-3-methyl-2-[[(5S)-5-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione;hydrochloride
SMILESCc1cc(Cl)cc(-c2ncnn3cc(Cn4c(=O)ccn(C)c4=O)cc23)c1CC1CN[C@@H](C)CO1.Cl
InChIInChI=1S/C25H27ClN6O3.ClH/c1-15-6-18(26)8-21(20(15)9-19-10-27-16(2)13-35-19)24-22-7-17(12-32(22)29-14-28-24)11-31-23(33)4-5-30(3)25(31)34;/h4-8,12,14,16,19,27H,9-11,13H2,1-3H3;1H/t16-,19?;/m0./s1
InChIKeyAVTNFBQAQUNHBG-IFWFERPOSA-N
MW531.44 g/mol
LogP2.61
Rot. Bonds5

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

3-[[4-[5-chloro-3-methyl-2-[[(5S)-5-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione;hydrochloride (PubChem CID 170961458) has the molecular formula C25H28Cl2N6O3 and a molecular weight of 531.44 g/mol. Its IUPAC name is 3-[[4-[5-chloro-3-methyl-2-[[(5S)-5-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name3-[[4-[5-chloro-3-methyl-2-[[(5S)-5-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione;hydrochloride
PubChem CID170961458
Molecular FormulaC25H28Cl2N6O3
Molecular Weight531.44 g/mol
Exact Mass530.16
IUPAC Name3-[[4-[5-chloro-3-methyl-2-[[(5S)-5-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione;hydrochloride
SMILESCc1cc(Cl)cc(-c2ncnn3cc(Cn4c(=O)ccn(C)c4=O)cc23)c1CC1CN[C@@H](C)CO1.Cl
InChIInChI=1S/C25H27ClN6O3.ClH/c1-15-6-18(26)8-21(20(15)9-19-10-27-16(2)13-35-19)24-22-7-17(12-32(22)29-14-28-24)11-31-23(33)4-5-30(3)25(31)34;/h4-8,12,14,16,19,27H,9-11,13H2,1-3H3;1H/t16-,19?;/m0./s1
InChIKeyAVTNFBQAQUNHBG-IFWFERPOSA-N
XLogP2.61
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

3-[[4-[5-chloro-3-methyl-2-(morpholin-2-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-ethylpyrimidine-2,4-dione
CID 174207971
3-[[4-[5-chloro-2-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione
CID 170961390
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-propan-2-ylpyrimidine-2,4-dione
CID 170961488
1-[[4-[5-chloro-3-methyl-2-[[(6S)-6-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-4-methylpiperazine-2,6-dione;hydrochloride
CID 170961610
1-[[4-[5-chloro-3-methyl-2-[[(2R)-morpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-5-fluoro-3-methylpyrimidine-2,4-dione
CID 170961154
[4-[5-chloro-3-methyl-2-[(6-methylmorpholin-2-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl-iodo-methoxysulfanyloxyborane
CID 170961399
3-[[4-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-propan-2-ylpyrimidine-2,4-dione
CID 170961296
tert-butyl 2-[[2,4-dichloro-6-[6-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]morpholine-4-carboxylate
CID 170961531
3-[[4-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
CID 170961382
3-[[4-[5-chloro-3-methyl-2-(methylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 170961098
3-[[4-[5-chloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
CID 146445189
3-[[4-[2-(2-aminoethoxy)-5-chloro-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 170961520

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-chloro-3-methyl-2-[[(5S)-5-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione;hydrochloride?
The IUPAC name of 3-[[4-[5-chloro-3-methyl-2-[[(5S)-5-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione;hydrochloride (CID 170961458) is 3-[[4-[5-chloro-3-methyl-2-[[(5S)-5-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione;hydrochloride.
What is the SMILES notation for 3-[[4-[5-chloro-3-methyl-2-[[(5S)-5-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione;hydrochloride?
The canonical SMILES for 3-[[4-[5-chloro-3-methyl-2-[[(5S)-5-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione;hydrochloride is Cc1cc(Cl)cc(-c2ncnn3cc(Cn4c(=O)ccn(C)c4=O)cc23)c1CC1CN[C@@H](C)CO1.Cl.
What is the InChIKey of 3-[[4-[5-chloro-3-methyl-2-[[(5S)-5-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione;hydrochloride?
The InChIKey is AVTNFBQAQUNHBG-IFWFERPOSA-N. The full InChI is InChI=1S/C25H27ClN6O3.ClH/c1-15-6-18(26)8-21(20(15)9-19-10-27-16(2)13-35-19)24-22-7-17(12-32(22)29-14-28-24)11-31-23(33)4-5-30(3)25(31)34;/h4-8,12,14,16,19,27H,9-11,13H2,1-3H3;1H/t16-,19?;/m0./s1.
What are the key properties of 3-[[4-[5-chloro-3-methyl-2-[[(5S)-5-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione;hydrochloride?
3-[[4-[5-chloro-3-methyl-2-[[(5S)-5-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione;hydrochloride has a molecular weight of 531.44 g/mol, XLogP of 2.61, 5 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-[[(5S)-5-methylmorpholin-2-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione;hydrochloride is sourced from PubChem (CID 170961458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).