N-[4-(2,6-dimethylanilino)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-ynamide

C24H24N4O2 — CID 146575656

IUPACN-[4-(2,6-dimethylanilino)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-ynamide
SMILESC#CC(=O)Nc1ccc(Nc2c(C)cccc2C)c(-c2cc(NC)c(=O)n(C)c2)c1
InChIInChI=1S/C24H24N4O2/c1-6-22(29)26-18-10-11-20(27-23-15(2)8-7-9-16(23)3)19(13-18)17-12-21(25-4)24(30)28(5)14-17/h1,7-14,25,27H,2-5H3,(H,26,29)
InChIKeyDEXRELVFLSAJCE-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.03
Rot. Bonds5

About N-[4-(2,6-dimethylanilino)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-ynamide

N-[4-(2,6-dimethylanilino)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-ynamide (PubChem CID 146575656) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is N-[4-(2,6-dimethylanilino)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[4-(2,6-dimethylanilino)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-ynamide
PubChem CID146575656
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC NameN-[4-(2,6-dimethylanilino)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-ynamide
SMILESC#CC(=O)Nc1ccc(Nc2c(C)cccc2C)c(-c2cc(NC)c(=O)n(C)c2)c1
InChIInChI=1S/C24H24N4O2/c1-6-22(29)26-18-10-11-20(27-23-15(2)8-7-9-16(23)3)19(13-18)17-12-21(25-4)24(30)28(5)14-17/h1,7-14,25,27H,2-5H3,(H,26,29)
InChIKeyDEXRELVFLSAJCE-UHFFFAOYSA-N
XLogP4.03
TPSA75.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dimethylanilino)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-ynamide?
The IUPAC name of N-[4-(2,6-dimethylanilino)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-ynamide (CID 146575656) is N-[4-(2,6-dimethylanilino)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-ynamide.
What is the SMILES notation for N-[4-(2,6-dimethylanilino)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-ynamide?
The canonical SMILES for N-[4-(2,6-dimethylanilino)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-ynamide is C#CC(=O)Nc1ccc(Nc2c(C)cccc2C)c(-c2cc(NC)c(=O)n(C)c2)c1.
What is the InChIKey of N-[4-(2,6-dimethylanilino)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-ynamide?
The InChIKey is DEXRELVFLSAJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-6-22(29)26-18-10-11-20(27-23-15(2)8-7-9-16(23)3)19(13-18)17-12-21(25-4)24(30)28(5)14-17/h1,7-14,25,27H,2-5H3,(H,26,29).
What are the key properties of N-[4-(2,6-dimethylanilino)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-ynamide?
N-[4-(2,6-dimethylanilino)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-ynamide has a molecular weight of 400.48 g/mol, XLogP of 4.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,6-dimethylanilino)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-ynamide is sourced from PubChem (CID 146575656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).