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

C46H43BrF6N12 — CID 167704621

IUPACN-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[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-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;3,3-dimethylbut-1-yne
SMILESC#CC(C)(C)C.Cc1nnc2nc(N(CC(F)F)c3ccnc(Br)c3)c3c(F)cccc3n12.Cc1nnc2nc(N(CC(F)F)c3ccnc(C#CC(C)(C)C)c3)c3c(F)cccc3n12
InChIInChI=1S/C23H21F3N6.C17H12BrF3N6.C6H10/c1-14-29-30-22-28-21(20-17(24)6-5-7-18(20)32(14)22)31(13-19(25)26)16-9-11-27-15(12-16)8-10-23(2,3)4;1-9-24-25-17-23-16(15-11(19)3-2-4-12(15)27(9)17)26(8-14(20)21)10-5-6-22-13(18)7-10;1-5-6(2,3)4/h5-7,9,11-12,19H,13H2,1-4H3;2-7,14H,8H2,1H3;1H,2-4H3
InChIKeyYXKYVLJQICRXDN-UHFFFAOYSA-N
MW957.83 g/mol
LogP10.87
Rot. Bonds8

About N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[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-methyl-[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-methyl-[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-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;3,3-dimethylbut-1-yne (PubChem CID 167704621) has the molecular formula C46H43BrF6N12 and a molecular weight of 957.83 g/mol. Its IUPAC name is N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[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-methyl-[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-methyl-[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-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;3,3-dimethylbut-1-yne
PubChem CID167704621
Molecular FormulaC46H43BrF6N12
Molecular Weight957.83 g/mol
Exact Mass956.28
IUPAC NameN-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[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-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;3,3-dimethylbut-1-yne
SMILESC#CC(C)(C)C.Cc1nnc2nc(N(CC(F)F)c3ccnc(Br)c3)c3c(F)cccc3n12.Cc1nnc2nc(N(CC(F)F)c3ccnc(C#CC(C)(C)C)c3)c3c(F)cccc3n12
InChIInChI=1S/C23H21F3N6.C17H12BrF3N6.C6H10/c1-14-29-30-22-28-21(20-17(24)6-5-7-18(20)32(14)22)31(13-19(25)26)16-9-11-27-15(12-16)8-10-23(2,3)4;1-9-24-25-17-23-16(15-11(19)3-2-4-12(15)27(9)17)26(8-14(20)21)10-5-6-22-13(18)7-10;1-5-6(2,3)4/h5-7,9,11-12,19H,13H2,1-4H3;2-7,14H,8H2,1H3;1H,2-4H3
InChIKeyYXKYVLJQICRXDN-UHFFFAOYSA-N
XLogP10.87
TPSA118.42 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.83
LogP ≤ 510.87
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-methyl-[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-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;3,3-dimethylbut-1-yne with MolForge

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Related Compounds

US11845723, Example 613
CID 156536251
US11845723, Example 612
CID 156536284
US11845723, Example 616
CID 156536829
US11845723, Example 578
CID 156536847
US11845723, Example 579
CID 156536980
US11845723, Example 580
CID 156537067
US11845723, Example 583
CID 156537491
US11845723, Example 622
CID 156557322
US11845723, Example 615
CID 156557370
US11926628, Example 30
CID 166547508
US11926628, Example 102
CID 166547540
US11926628, Example 33
CID 166547569

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[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-methyl-[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-methyl-[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-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;3,3-dimethylbut-1-yne (CID 167704621) is N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[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-methyl-[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-methyl-[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-methyl-[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-methyl-[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-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;3,3-dimethylbut-1-yne is C#CC(C)(C)C.Cc1nnc2nc(N(CC(F)F)c3ccnc(Br)c3)c3c(F)cccc3n12.Cc1nnc2nc(N(CC(F)F)c3ccnc(C#CC(C)(C)C)c3)c3c(F)cccc3n12.
What is the InChIKey of N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[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-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;3,3-dimethylbut-1-yne?
The InChIKey is YXKYVLJQICRXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6.C17H12BrF3N6.C6H10/c1-14-29-30-22-28-21(20-17(24)6-5-7-18(20)32(14)22)31(13-19(25)26)16-9-11-27-15(12-16)8-10-23(2,3)4;1-9-24-25-17-23-16(15-11(19)3-2-4-12(15)27(9)17)26(8-14(20)21)10-5-6-22-13(18)7-10;1-5-6(2,3)4/h5-7,9,11-12,19H,13H2,1-4H3;2-7,14H,8H2,1H3;1H,2-4H3.
What are the key properties of N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[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-methyl-[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-methyl-[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-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;3,3-dimethylbut-1-yne has a molecular weight of 957.83 g/mol, XLogP of 10.87, 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-methyl-[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-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;3,3-dimethylbut-1-yne is sourced from PubChem (CID 167704621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).