4-[1-[3-amino-4-[amino(methyl)amino]-8-fluoroisoquinolin-1-yl]-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2,2-dimethylbut-3-ynenitrile

C24H24FN7 — CID 166547991

IUPAC4-[1-[3-amino-4-[amino(methyl)amino]-8-fluoroisoquinolin-1-yl]-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2,2-dimethylbut-3-ynenitrile
SMILESCN(N)c1c(N)nc(N2CCCc3c(C#CC(C)(C)C#N)cncc32)c2c(F)cccc12
InChIInChI=1S/C24H24FN7/c1-24(2,14-26)10-9-15-12-29-13-19-16(15)7-5-11-32(19)23-20-17(6-4-8-18(20)25)21(31(3)28)22(27)30-23/h4,6,8,12-13H,5,7,11,28H2,1-3H3,(H2,27,30)
InChIKeyBOGHVDIUWLVGBN-UHFFFAOYSA-N
MW429.50 g/mol
LogP3.65
Rot. Bonds2

About 4-[1-[3-amino-4-[amino(methyl)amino]-8-fluoroisoquinolin-1-yl]-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2,2-dimethylbut-3-ynenitrile

4-[1-[3-amino-4-[amino(methyl)amino]-8-fluoroisoquinolin-1-yl]-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2,2-dimethylbut-3-ynenitrile (PubChem CID 166547991) has the molecular formula C24H24FN7 and a molecular weight of 429.50 g/mol. Its IUPAC name is 4-[1-[3-amino-4-[amino(methyl)amino]-8-fluoroisoquinolin-1-yl]-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2,2-dimethylbut-3-ynenitrile.

Molecular Properties

Compound Name4-[1-[3-amino-4-[amino(methyl)amino]-8-fluoroisoquinolin-1-yl]-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2,2-dimethylbut-3-ynenitrile
PubChem CID166547991
Molecular FormulaC24H24FN7
Molecular Weight429.50 g/mol
Exact Mass429.21
IUPAC Name4-[1-[3-amino-4-[amino(methyl)amino]-8-fluoroisoquinolin-1-yl]-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2,2-dimethylbut-3-ynenitrile
SMILESCN(N)c1c(N)nc(N2CCCc3c(C#CC(C)(C)C#N)cncc32)c2c(F)cccc12
InChIInChI=1S/C24H24FN7/c1-24(2,14-26)10-9-15-12-29-13-19-16(15)7-5-11-32(19)23-20-17(6-4-8-18(20)25)21(31(3)28)22(27)30-23/h4,6,8,12-13H,5,7,11,28H2,1-3H3,(H2,27,30)
InChIKeyBOGHVDIUWLVGBN-UHFFFAOYSA-N
XLogP3.65
TPSA108.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[1-[3-amino-4-[amino(methyl)amino]-8-fluoroisoquinolin-1-yl]-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2,2-dimethylbut-3-ynenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-amino-4-[amino(methyl)amino]-8-fluoroisoquinolin-1-yl]-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2,2-dimethylbut-3-ynenitrile?
The IUPAC name of 4-[1-[3-amino-4-[amino(methyl)amino]-8-fluoroisoquinolin-1-yl]-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2,2-dimethylbut-3-ynenitrile (CID 166547991) is 4-[1-[3-amino-4-[amino(methyl)amino]-8-fluoroisoquinolin-1-yl]-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2,2-dimethylbut-3-ynenitrile.
What is the SMILES notation for 4-[1-[3-amino-4-[amino(methyl)amino]-8-fluoroisoquinolin-1-yl]-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2,2-dimethylbut-3-ynenitrile?
The canonical SMILES for 4-[1-[3-amino-4-[amino(methyl)amino]-8-fluoroisoquinolin-1-yl]-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2,2-dimethylbut-3-ynenitrile is CN(N)c1c(N)nc(N2CCCc3c(C#CC(C)(C)C#N)cncc32)c2c(F)cccc12.
What is the InChIKey of 4-[1-[3-amino-4-[amino(methyl)amino]-8-fluoroisoquinolin-1-yl]-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2,2-dimethylbut-3-ynenitrile?
The InChIKey is BOGHVDIUWLVGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7/c1-24(2,14-26)10-9-15-12-29-13-19-16(15)7-5-11-32(19)23-20-17(6-4-8-18(20)25)21(31(3)28)22(27)30-23/h4,6,8,12-13H,5,7,11,28H2,1-3H3,(H2,27,30).
What are the key properties of 4-[1-[3-amino-4-[amino(methyl)amino]-8-fluoroisoquinolin-1-yl]-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2,2-dimethylbut-3-ynenitrile?
4-[1-[3-amino-4-[amino(methyl)amino]-8-fluoroisoquinolin-1-yl]-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2,2-dimethylbut-3-ynenitrile has a molecular weight of 429.50 g/mol, XLogP of 3.65, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-amino-4-[amino(methyl)amino]-8-fluoroisoquinolin-1-yl]-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2,2-dimethylbut-3-ynenitrile is sourced from PubChem (CID 166547991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).