N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[2-(3,3-dimethylbut-1-ynyl)-4-pyridinyl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;3,3-dimethylbut-1-yne

C44H39BrF6N12 — CID 167567835

IUPACN-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[2-(3,3-dimethylbut-1-ynyl)-4-pyridinyl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;3,3-dimethylbut-1-yne
SMILESC#CC(C)(C)C.CC(C)(C)C#Cc1cc(N(CC(F)F)c2nc3nncn3c3cccc(F)c23)ccn1.Fc1cccc2c1c(N(CC(F)F)c1ccnc(Br)c1)nc1nncn12
InChIInChI=1S/C22H19F3N6.C16H10BrF3N6.C6H10/c1-22(2,3)9-7-14-11-15(8-10-26-14)30(12-18(24)25)20-19-16(23)5-4-6-17(19)31-13-27-29-21(31)28-20;17-12-6-9(4-5-21-12)25(7-13(19)20)15-14-10(18)2-1-3-11(14)26-8-22-24-16(26)23-15;1-5-6(2,3)4/h4-6,8,10-11,13,18H,12H2,1-3H3;1-6,8,13H,7H2;1H,2-4H3
InChIKeyFMYRYVVYPQDOTK-UHFFFAOYSA-N
MW929.77 g/mol
LogP10.26
Rot. Bonds8

About N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[2-(3,3-dimethylbut-1-ynyl)-4-pyridinyl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;3,3-dimethylbut-1-yne

N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[2-(3,3-dimethylbut-1-ynyl)-4-pyridinyl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;3,3-dimethylbut-1-yne (PubChem CID 167567835) has the molecular formula C44H39BrF6N12 and a molecular weight of 929.77 g/mol. Its IUPAC name is N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[2-(3,3-dimethylbut-1-ynyl)-4-pyridinyl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;3,3-dimethylbut-1-yne.

Molecular Properties

Compound NameN-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[2-(3,3-dimethylbut-1-ynyl)-4-pyridinyl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;3,3-dimethylbut-1-yne
PubChem CID167567835
Molecular FormulaC44H39BrF6N12
Molecular Weight929.77 g/mol
Exact Mass928.25
IUPAC NameN-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[2-(3,3-dimethylbut-1-ynyl)-4-pyridinyl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;3,3-dimethylbut-1-yne
SMILESC#CC(C)(C)C.CC(C)(C)C#Cc1cc(N(CC(F)F)c2nc3nncn3c3cccc(F)c23)ccn1.Fc1cccc2c1c(N(CC(F)F)c1ccnc(Br)c1)nc1nncn12
InChIInChI=1S/C22H19F3N6.C16H10BrF3N6.C6H10/c1-22(2,3)9-7-14-11-15(8-10-26-14)30(12-18(24)25)20-19-16(23)5-4-6-17(19)31-13-27-29-21(31)28-20;17-12-6-9(4-5-21-12)25(7-13(19)20)15-14-10(18)2-1-3-11(14)26-8-22-24-16(26)23-15;1-5-6(2,3)4/h4-6,8,10-11,13,18H,12H2,1-3H3;1-6,8,13H,7H2;1H,2-4H3
InChIKeyFMYRYVVYPQDOTK-UHFFFAOYSA-N
XLogP10.26
TPSA118.42 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.77
LogP ≤ 510.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[2-(3,3-dimethylbut-1-ynyl)-4-pyridinyl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;3,3-dimethylbut-1-yne with MolForge

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Launch Full Analysis

Related Compounds

US11845723, Example 612
CID 156536284
US11845723, Example 616
CID 156536829
US11845723, Example 618
CID 156536867
US11845723, Example 579
CID 156536980
US11845723, Example 583
CID 156537491
US11845723, Example 617
CID 156557109
US11845723, Example 588
CID 156557211
US11845723, Example 615
CID 156557370
US11845723, Example 582
CID 165380321
US11845723, Example 584
CID 165380452
3-[6-bromo-7-methyl-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 91197223
5-(5-bromo-3,4-dihydro-2H-1,7-naphthyridin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline
CID 156536246

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[2-(3,3-dimethylbut-1-ynyl)-4-pyridinyl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;3,3-dimethylbut-1-yne?
The IUPAC name of N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[2-(3,3-dimethylbut-1-ynyl)-4-pyridinyl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;3,3-dimethylbut-1-yne (CID 167567835) is N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[2-(3,3-dimethylbut-1-ynyl)-4-pyridinyl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;3,3-dimethylbut-1-yne.
What is the SMILES notation for N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[2-(3,3-dimethylbut-1-ynyl)-4-pyridinyl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;3,3-dimethylbut-1-yne?
The canonical SMILES for N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[2-(3,3-dimethylbut-1-ynyl)-4-pyridinyl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;3,3-dimethylbut-1-yne is C#CC(C)(C)C.CC(C)(C)C#Cc1cc(N(CC(F)F)c2nc3nncn3c3cccc(F)c23)ccn1.Fc1cccc2c1c(N(CC(F)F)c1ccnc(Br)c1)nc1nncn12.
What is the InChIKey of N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[2-(3,3-dimethylbut-1-ynyl)-4-pyridinyl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;3,3-dimethylbut-1-yne?
The InChIKey is FMYRYVVYPQDOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6.C16H10BrF3N6.C6H10/c1-22(2,3)9-7-14-11-15(8-10-26-14)30(12-18(24)25)20-19-16(23)5-4-6-17(19)31-13-27-29-21(31)28-20;17-12-6-9(4-5-21-12)25(7-13(19)20)15-14-10(18)2-1-3-11(14)26-8-22-24-16(26)23-15;1-5-6(2,3)4/h4-6,8,10-11,13,18H,12H2,1-3H3;1-6,8,13H,7H2;1H,2-4H3.
What are the key properties of N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[2-(3,3-dimethylbut-1-ynyl)-4-pyridinyl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;3,3-dimethylbut-1-yne?
N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[2-(3,3-dimethylbut-1-ynyl)-4-pyridinyl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;3,3-dimethylbut-1-yne has a molecular weight of 929.77 g/mol, XLogP of 10.26, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[2-(3,3-dimethylbut-1-ynyl)-4-pyridinyl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;3,3-dimethylbut-1-yne is sourced from PubChem (CID 167567835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).