2-[4-(dimethylamino)-5-fluoro-2-methylphenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

C21H27FN4O — CID 68528541

IUPAC2-[4-(dimethylamino)-5-fluoro-2-methylphenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCn1c(-c2cc(F)c(N(C)C)cc2C)nn2c(C)cc(C(C)C)c2c1=O
InChIInChI=1S/C21H27FN4O/c1-8-25-20(16-11-17(22)18(24(6)7)9-13(16)4)23-26-14(5)10-15(12(2)3)19(26)21(25)27/h9-12H,8H2,1-7H3
InChIKeyQULZTVCOUKOQDT-UHFFFAOYSA-N
MW370.47 g/mol
LogP4.13
Rot. Bonds4

About 2-[4-(dimethylamino)-5-fluoro-2-methylphenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

2-[4-(dimethylamino)-5-fluoro-2-methylphenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 68528541) has the molecular formula C21H27FN4O and a molecular weight of 370.47 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-5-fluoro-2-methylphenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-(dimethylamino)-5-fluoro-2-methylphenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID68528541
Molecular FormulaC21H27FN4O
Molecular Weight370.47 g/mol
Exact Mass370.22
IUPAC Name2-[4-(dimethylamino)-5-fluoro-2-methylphenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCn1c(-c2cc(F)c(N(C)C)cc2C)nn2c(C)cc(C(C)C)c2c1=O
InChIInChI=1S/C21H27FN4O/c1-8-25-20(16-11-17(22)18(24(6)7)9-13(16)4)23-26-14(5)10-15(12(2)3)19(26)21(25)27/h9-12H,8H2,1-7H3
InChIKeyQULZTVCOUKOQDT-UHFFFAOYSA-N
XLogP4.13
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-5-fluoro-2-methylphenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[4-(dimethylamino)-5-fluoro-2-methylphenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 68528541) is 2-[4-(dimethylamino)-5-fluoro-2-methylphenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[4-(dimethylamino)-5-fluoro-2-methylphenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[4-(dimethylamino)-5-fluoro-2-methylphenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is CCn1c(-c2cc(F)c(N(C)C)cc2C)nn2c(C)cc(C(C)C)c2c1=O.
What is the InChIKey of 2-[4-(dimethylamino)-5-fluoro-2-methylphenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is QULZTVCOUKOQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O/c1-8-25-20(16-11-17(22)18(24(6)7)9-13(16)4)23-26-14(5)10-15(12(2)3)19(26)21(25)27/h9-12H,8H2,1-7H3.
What are the key properties of 2-[4-(dimethylamino)-5-fluoro-2-methylphenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[4-(dimethylamino)-5-fluoro-2-methylphenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 370.47 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-5-fluoro-2-methylphenyl]-3-ethyl-7-methyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 68528541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).