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

C24H24ClFN6O3 — CID 170961218

IUPAC3-[[4-[5-chloro-3-fluoro-2-[(4-methylmorpholin-2-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione
SMILESCN1CCOC(Cc2c(F)cc(Cl)cc2-c2ncnn3cc(Cn4c(=O)ccn(C)c4=O)cc23)C1
InChIInChI=1S/C24H24ClFN6O3/c1-29-5-6-35-17(13-29)10-18-19(8-16(25)9-20(18)26)23-21-7-15(12-32(21)28-14-27-23)11-31-22(33)3-4-30(2)24(31)34/h3-4,7-9,12,14,17H,5-6,10-11,13H2,1-2H3
InChIKeyOOVBYZRCXKAFOY-UHFFFAOYSA-N
MW498.95 g/mol
LogP1.97
Rot. Bonds5

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

3-[[4-[5-chloro-3-fluoro-2-[(4-methylmorpholin-2-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione (PubChem CID 170961218) has the molecular formula C24H24ClFN6O3 and a molecular weight of 498.95 g/mol. Its IUPAC name is 3-[[4-[5-chloro-3-fluoro-2-[(4-methylmorpholin-2-yl)methyl]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-[(4-methylmorpholin-2-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione
PubChem CID170961218
Molecular FormulaC24H24ClFN6O3
Molecular Weight498.95 g/mol
Exact Mass498.16
IUPAC Name3-[[4-[5-chloro-3-fluoro-2-[(4-methylmorpholin-2-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione
SMILESCN1CCOC(Cc2c(F)cc(Cl)cc2-c2ncnn3cc(Cn4c(=O)ccn(C)c4=O)cc23)C1
InChIInChI=1S/C24H24ClFN6O3/c1-29-5-6-35-17(13-29)10-18-19(8-16(25)9-20(18)26)23-21-7-15(12-32(21)28-14-27-23)11-31-22(33)3-4-30(2)24(31)34/h3-4,7-9,12,14,17H,5-6,10-11,13H2,1-2H3
InChIKeyOOVBYZRCXKAFOY-UHFFFAOYSA-N
XLogP1.97
TPSA86.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.95
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[[4-[5-chloro-3-fluoro-2-[(4-methylmorpholin-2-yl)methyl]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-[(4-methylmorpholin-2-yl)methyl]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-[(4-methylmorpholin-2-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione (CID 170961218) is 3-[[4-[5-chloro-3-fluoro-2-[(4-methylmorpholin-2-yl)methyl]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-[(4-methylmorpholin-2-yl)methyl]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-[(4-methylmorpholin-2-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione is CN1CCOC(Cc2c(F)cc(Cl)cc2-c2ncnn3cc(Cn4c(=O)ccn(C)c4=O)cc23)C1.
What is the InChIKey of 3-[[4-[5-chloro-3-fluoro-2-[(4-methylmorpholin-2-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione?
The InChIKey is OOVBYZRCXKAFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN6O3/c1-29-5-6-35-17(13-29)10-18-19(8-16(25)9-20(18)26)23-21-7-15(12-32(21)28-14-27-23)11-31-22(33)3-4-30(2)24(31)34/h3-4,7-9,12,14,17H,5-6,10-11,13H2,1-2H3.
What are the key properties of 3-[[4-[5-chloro-3-fluoro-2-[(4-methylmorpholin-2-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione?
3-[[4-[5-chloro-3-fluoro-2-[(4-methylmorpholin-2-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione has a molecular weight of 498.95 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-chloro-3-fluoro-2-[(4-methylmorpholin-2-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 170961218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).