3-[[4-[5-chloro-3-fluoro-2-(morpholin-2-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione

C23H22ClFN6O3 — CID 170961127

IUPAC3-[[4-[5-chloro-3-fluoro-2-(morpholin-2-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione
SMILESCn1ccc(=O)n(Cc2cc3c(-c4cc(Cl)cc(F)c4CC4CNCCO4)ncnn3c2)c1=O
InChIInChI=1S/C23H22ClFN6O3/c1-29-4-2-21(32)30(23(29)33)11-14-6-20-22(27-13-28-31(20)12-14)18-7-15(24)8-19(25)17(18)9-16-10-26-3-5-34-16/h2,4,6-8,12-13,16,26H,3,5,9-11H2,1H3
InChIKeyMHBGVFZYYGAOIV-UHFFFAOYSA-N
MW484.92 g/mol
LogP1.63
Rot. Bonds5

About 3-[[4-[5-chloro-3-fluoro-2-(morpholin-2-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione

3-[[4-[5-chloro-3-fluoro-2-(morpholin-2-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione (PubChem CID 170961127) has the molecular formula C23H22ClFN6O3 and a molecular weight of 484.92 g/mol. Its IUPAC name is 3-[[4-[5-chloro-3-fluoro-2-(morpholin-2-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[[4-[5-chloro-3-fluoro-2-(morpholin-2-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione
PubChem CID170961127
Molecular FormulaC23H22ClFN6O3
Molecular Weight484.92 g/mol
Exact Mass484.14
IUPAC Name3-[[4-[5-chloro-3-fluoro-2-(morpholin-2-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione
SMILESCn1ccc(=O)n(Cc2cc3c(-c4cc(Cl)cc(F)c4CC4CNCCO4)ncnn3c2)c1=O
InChIInChI=1S/C23H22ClFN6O3/c1-29-4-2-21(32)30(23(29)33)11-14-6-20-22(27-13-28-31(20)12-14)18-7-15(24)8-19(25)17(18)9-16-10-26-3-5-34-16/h2,4,6-8,12-13,16,26H,3,5,9-11H2,1H3
InChIKeyMHBGVFZYYGAOIV-UHFFFAOYSA-N
XLogP1.63
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.92
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[[4-[5-chloro-3-fluoro-2-(morpholin-2-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-chloro-3-fluoro-2-(morpholin-2-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione?
The IUPAC name of 3-[[4-[5-chloro-3-fluoro-2-(morpholin-2-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione (CID 170961127) is 3-[[4-[5-chloro-3-fluoro-2-(morpholin-2-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[[4-[5-chloro-3-fluoro-2-(morpholin-2-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-[[4-[5-chloro-3-fluoro-2-(morpholin-2-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione is Cn1ccc(=O)n(Cc2cc3c(-c4cc(Cl)cc(F)c4CC4CNCCO4)ncnn3c2)c1=O.
What is the InChIKey of 3-[[4-[5-chloro-3-fluoro-2-(morpholin-2-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione?
The InChIKey is MHBGVFZYYGAOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6O3/c1-29-4-2-21(32)30(23(29)33)11-14-6-20-22(27-13-28-31(20)12-14)18-7-15(24)8-19(25)17(18)9-16-10-26-3-5-34-16/h2,4,6-8,12-13,16,26H,3,5,9-11H2,1H3.
What are the key properties of 3-[[4-[5-chloro-3-fluoro-2-(morpholin-2-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione?
3-[[4-[5-chloro-3-fluoro-2-(morpholin-2-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione has a molecular weight of 484.92 g/mol, XLogP of 1.63, 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-fluoro-2-(morpholin-2-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 170961127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).