3-(3,3-dimethylbut-1-ynyl)-1-ethyl-7-[(5-methyl-2-pyridinyl)amino]-1,6-naphthyridin-2-one

C22H24N4O — CID 118400001

IUPAC3-(3,3-dimethylbut-1-ynyl)-1-ethyl-7-[(5-methyl-2-pyridinyl)amino]-1,6-naphthyridin-2-one
SMILESCCn1c(=O)c(C#CC(C)(C)C)cc2cnc(Nc3ccc(C)cn3)cc21
InChIInChI=1S/C22H24N4O/c1-6-26-18-12-20(25-19-8-7-15(2)13-23-19)24-14-17(18)11-16(21(26)27)9-10-22(3,4)5/h7-8,11-14H,6H2,1-5H3,(H,23,24,25)
InChIKeyMTJSQDDALLJKDO-UHFFFAOYSA-N
MW360.46 g/mol
LogP4.26
Rot. Bonds3

About 3-(3,3-dimethylbut-1-ynyl)-1-ethyl-7-[(5-methyl-2-pyridinyl)amino]-1,6-naphthyridin-2-one

3-(3,3-dimethylbut-1-ynyl)-1-ethyl-7-[(5-methyl-2-pyridinyl)amino]-1,6-naphthyridin-2-one (PubChem CID 118400001) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is 3-(3,3-dimethylbut-1-ynyl)-1-ethyl-7-[(5-methyl-2-pyridinyl)amino]-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name3-(3,3-dimethylbut-1-ynyl)-1-ethyl-7-[(5-methyl-2-pyridinyl)amino]-1,6-naphthyridin-2-one
PubChem CID118400001
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name3-(3,3-dimethylbut-1-ynyl)-1-ethyl-7-[(5-methyl-2-pyridinyl)amino]-1,6-naphthyridin-2-one
SMILESCCn1c(=O)c(C#CC(C)(C)C)cc2cnc(Nc3ccc(C)cn3)cc21
InChIInChI=1S/C22H24N4O/c1-6-26-18-12-20(25-19-8-7-15(2)13-23-19)24-14-17(18)11-16(21(26)27)9-10-22(3,4)5/h7-8,11-14H,6H2,1-5H3,(H,23,24,25)
InChIKeyMTJSQDDALLJKDO-UHFFFAOYSA-N
XLogP4.26
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 54.26
H-Bond Donors ≤ 51
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 3-(3,3-dimethylbut-1-ynyl)-1-ethyl-7-[(5-methyl-2-pyridinyl)amino]-1,6-naphthyridin-2-one?
The IUPAC name of 3-(3,3-dimethylbut-1-ynyl)-1-ethyl-7-[(5-methyl-2-pyridinyl)amino]-1,6-naphthyridin-2-one (CID 118400001) is 3-(3,3-dimethylbut-1-ynyl)-1-ethyl-7-[(5-methyl-2-pyridinyl)amino]-1,6-naphthyridin-2-one.
What is the SMILES notation for 3-(3,3-dimethylbut-1-ynyl)-1-ethyl-7-[(5-methyl-2-pyridinyl)amino]-1,6-naphthyridin-2-one?
The canonical SMILES for 3-(3,3-dimethylbut-1-ynyl)-1-ethyl-7-[(5-methyl-2-pyridinyl)amino]-1,6-naphthyridin-2-one is CCn1c(=O)c(C#CC(C)(C)C)cc2cnc(Nc3ccc(C)cn3)cc21.
What is the InChIKey of 3-(3,3-dimethylbut-1-ynyl)-1-ethyl-7-[(5-methyl-2-pyridinyl)amino]-1,6-naphthyridin-2-one?
The InChIKey is MTJSQDDALLJKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O/c1-6-26-18-12-20(25-19-8-7-15(2)13-23-19)24-14-17(18)11-16(21(26)27)9-10-22(3,4)5/h7-8,11-14H,6H2,1-5H3,(H,23,24,25).
What are the key properties of 3-(3,3-dimethylbut-1-ynyl)-1-ethyl-7-[(5-methyl-2-pyridinyl)amino]-1,6-naphthyridin-2-one?
3-(3,3-dimethylbut-1-ynyl)-1-ethyl-7-[(5-methyl-2-pyridinyl)amino]-1,6-naphthyridin-2-one has a molecular weight of 360.46 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbut-1-ynyl)-1-ethyl-7-[(5-methyl-2-pyridinyl)amino]-1,6-naphthyridin-2-one is sourced from PubChem (CID 118400001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).