2-[4-[(dimethylamino)methyl]-2-methylphenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

C23H32N4O — CID 68531798

IUPAC2-[4-[(dimethylamino)methyl]-2-methylphenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(CC)c1cc(C)n2nc(-c3ccc(CN(C)C)cc3C)n(C)c(=O)c12
InChIInChI=1S/C23H32N4O/c1-8-18(9-2)20-13-16(4)27-21(20)23(28)26(7)22(24-27)19-11-10-17(12-15(19)3)14-25(5)6/h10-13,18H,8-9,14H2,1-7H3
InChIKeyJBRSXIGGGGZQEN-UHFFFAOYSA-N
MW380.54 g/mol
LogP4.28
Rot. Bonds6

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

2-[4-[(dimethylamino)methyl]-2-methylphenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 68531798) has the molecular formula C23H32N4O and a molecular weight of 380.54 g/mol. Its IUPAC name is 2-[4-[(dimethylamino)methyl]-2-methylphenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-[(dimethylamino)methyl]-2-methylphenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID68531798
Molecular FormulaC23H32N4O
Molecular Weight380.54 g/mol
Exact Mass380.26
IUPAC Name2-[4-[(dimethylamino)methyl]-2-methylphenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(CC)c1cc(C)n2nc(-c3ccc(CN(C)C)cc3C)n(C)c(=O)c12
InChIInChI=1S/C23H32N4O/c1-8-18(9-2)20-13-16(4)27-21(20)23(28)26(7)22(24-27)19-11-10-17(12-15(19)3)14-25(5)6/h10-13,18H,8-9,14H2,1-7H3
InChIKeyJBRSXIGGGGZQEN-UHFFFAOYSA-N
XLogP4.28
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(dimethylamino)methyl]-2-methylphenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[4-[(dimethylamino)methyl]-2-methylphenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 68531798) is 2-[4-[(dimethylamino)methyl]-2-methylphenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[4-[(dimethylamino)methyl]-2-methylphenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[4-[(dimethylamino)methyl]-2-methylphenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is CCC(CC)c1cc(C)n2nc(-c3ccc(CN(C)C)cc3C)n(C)c(=O)c12.
What is the InChIKey of 2-[4-[(dimethylamino)methyl]-2-methylphenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is JBRSXIGGGGZQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O/c1-8-18(9-2)20-13-16(4)27-21(20)23(28)26(7)22(24-27)19-11-10-17(12-15(19)3)14-25(5)6/h10-13,18H,8-9,14H2,1-7H3.
What are the key properties of 2-[4-[(dimethylamino)methyl]-2-methylphenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[4-[(dimethylamino)methyl]-2-methylphenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 380.54 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(dimethylamino)methyl]-2-methylphenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 68531798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).