4-[1-[7-amino-8-[amino(methyl)amino]-3-fluoro-1,6-naphthyridin-5-yl]-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-ol

C23H25FN6O — CID 166547927

IUPAC4-[1-[7-amino-8-[amino(methyl)amino]-3-fluoro-1,6-naphthyridin-5-yl]-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-ol
SMILESCN(N)c1c(N)nc(N2CCCc3c(C#CC(C)(C)O)cccc32)c2cc(F)cnc12
InChIInChI=1S/C23H25FN6O/c1-23(2,31)10-9-14-6-4-8-18-16(14)7-5-11-30(18)22-17-12-15(24)13-27-19(17)20(29(3)26)21(25)28-22/h4,6,8,12-13,31H,5,7,11,26H2,1-3H3,(H2,25,28)
InChIKeyJIUPPJWVWFGWIR-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.87
Rot. Bonds2

About 4-[1-[7-amino-8-[amino(methyl)amino]-3-fluoro-1,6-naphthyridin-5-yl]-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-ol

4-[1-[7-amino-8-[amino(methyl)amino]-3-fluoro-1,6-naphthyridin-5-yl]-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-ol (PubChem CID 166547927) has the molecular formula C23H25FN6O and a molecular weight of 420.49 g/mol. Its IUPAC name is 4-[1-[7-amino-8-[amino(methyl)amino]-3-fluoro-1,6-naphthyridin-5-yl]-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[1-[7-amino-8-[amino(methyl)amino]-3-fluoro-1,6-naphthyridin-5-yl]-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-ol
PubChem CID166547927
Molecular FormulaC23H25FN6O
Molecular Weight420.49 g/mol
Exact Mass420.21
IUPAC Name4-[1-[7-amino-8-[amino(methyl)amino]-3-fluoro-1,6-naphthyridin-5-yl]-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-ol
SMILESCN(N)c1c(N)nc(N2CCCc3c(C#CC(C)(C)O)cccc32)c2cc(F)cnc12
InChIInChI=1S/C23H25FN6O/c1-23(2,31)10-9-14-6-4-8-18-16(14)7-5-11-30(18)22-17-12-15(24)13-27-19(17)20(29(3)26)21(25)28-22/h4,6,8,12-13,31H,5,7,11,26H2,1-3H3,(H2,25,28)
InChIKeyJIUPPJWVWFGWIR-UHFFFAOYSA-N
XLogP2.87
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.87
H-Bond Donors ≤ 53
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-[7-amino-8-[amino(methyl)amino]-3-fluoro-1,6-naphthyridin-5-yl]-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-ol with MolForge

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Related Compounds

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
4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-6-yl]-2-methylbut-3-yn-2-ol
CID 156536493
8-[amino(methyl)amino]-5-chloro-3-fluoro-1,6-naphthyridin-7-amine
CID 167272448
5-fluoro-4-[5-(3-hydroxy-3-methylpent-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-quinazolin-2-one
CID 166548273
9-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
CID 165380443
1-chloro-7-fluoro-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
CID 175789968
6-fluoro-1-methyl-5-[5-[3-methyl-3-(2-methylimidazol-1-yl)but-1-ynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
CID 166549149
4-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-2-chloro-6-fluoroquinazoline
CID 156557419
8-chloro-1-methyl-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]triazolo[4,5-c]isoquinoline
CID 166547878
6-chloro-7-fluoro-1-methyl-5-[6-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
CID 175790218
5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazoline;bis(8-(3,3-dimethylbut-1-ynyl)-4-(7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-2,3-dihydro-1,4-benzoxazine);6-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
CID 167593756
4-[5-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,5-benzoxazepin-9-yl]-2-methylbut-3-yn-2-ol
CID 156557393

Frequently Asked Questions

What is the IUPAC name of 4-[1-[7-amino-8-[amino(methyl)amino]-3-fluoro-1,6-naphthyridin-5-yl]-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[1-[7-amino-8-[amino(methyl)amino]-3-fluoro-1,6-naphthyridin-5-yl]-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-ol (CID 166547927) is 4-[1-[7-amino-8-[amino(methyl)amino]-3-fluoro-1,6-naphthyridin-5-yl]-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[1-[7-amino-8-[amino(methyl)amino]-3-fluoro-1,6-naphthyridin-5-yl]-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[1-[7-amino-8-[amino(methyl)amino]-3-fluoro-1,6-naphthyridin-5-yl]-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-ol is CN(N)c1c(N)nc(N2CCCc3c(C#CC(C)(C)O)cccc32)c2cc(F)cnc12.
What is the InChIKey of 4-[1-[7-amino-8-[amino(methyl)amino]-3-fluoro-1,6-naphthyridin-5-yl]-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-ol?
The InChIKey is JIUPPJWVWFGWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O/c1-23(2,31)10-9-14-6-4-8-18-16(14)7-5-11-30(18)22-17-12-15(24)13-27-19(17)20(29(3)26)21(25)28-22/h4,6,8,12-13,31H,5,7,11,26H2,1-3H3,(H2,25,28).
What are the key properties of 4-[1-[7-amino-8-[amino(methyl)amino]-3-fluoro-1,6-naphthyridin-5-yl]-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-ol?
4-[1-[7-amino-8-[amino(methyl)amino]-3-fluoro-1,6-naphthyridin-5-yl]-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 420.49 g/mol, XLogP of 2.87, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[7-amino-8-[amino(methyl)amino]-3-fluoro-1,6-naphthyridin-5-yl]-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 166547927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).