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)-6-fluoro-1-methyl-N-[2-[2-(1-methylcyclopropyl)ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1-ethynyl-1-methylcyclopropane

C46H39BrF6N12 — CID 167652715

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)-6-fluoro-1-methyl-N-[2-[2-(1-methylcyclopropyl)ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1-ethynyl-1-methylcyclopropane
SMILESC#CC1(C)CC1.Cc1nnc2nc(N(CC(F)F)c3ccnc(Br)c3)c3c(F)cccc3n12.Cc1nnc2nc(N(CC(F)F)c3ccnc(C#CC4(C)CC4)c3)c3c(F)cccc3n12
InChIInChI=1S/C23H19F3N6.C17H12BrF3N6.C6H8/c1-14-29-30-22-28-21(20-17(24)4-3-5-18(20)32(14)22)31(13-19(25)26)16-7-11-27-15(12-16)6-8-23(2)9-10-23;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;1-3-6(2)4-5-6/h3-5,7,11-12,19H,9-10,13H2,1-2H3;2-7,14H,8H2,1H3;1H,4-5H2,2H3
InChIKeyQUQDYZLRQWUFGG-UHFFFAOYSA-N
MW953.79 g/mol
LogP10.38
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)-6-fluoro-1-methyl-N-[2-[2-(1-methylcyclopropyl)ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1-ethynyl-1-methylcyclopropane

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)-6-fluoro-1-methyl-N-[2-[2-(1-methylcyclopropyl)ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1-ethynyl-1-methylcyclopropane (PubChem CID 167652715) has the molecular formula C46H39BrF6N12 and a molecular weight of 953.79 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)-6-fluoro-1-methyl-N-[2-[2-(1-methylcyclopropyl)ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1-ethynyl-1-methylcyclopropane.

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)-6-fluoro-1-methyl-N-[2-[2-(1-methylcyclopropyl)ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1-ethynyl-1-methylcyclopropane
PubChem CID167652715
Molecular FormulaC46H39BrF6N12
Molecular Weight953.79 g/mol
Exact Mass952.25
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)-6-fluoro-1-methyl-N-[2-[2-(1-methylcyclopropyl)ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1-ethynyl-1-methylcyclopropane
SMILESC#CC1(C)CC1.Cc1nnc2nc(N(CC(F)F)c3ccnc(Br)c3)c3c(F)cccc3n12.Cc1nnc2nc(N(CC(F)F)c3ccnc(C#CC4(C)CC4)c3)c3c(F)cccc3n12
InChIInChI=1S/C23H19F3N6.C17H12BrF3N6.C6H8/c1-14-29-30-22-28-21(20-17(24)4-3-5-18(20)32(14)22)31(13-19(25)26)16-7-11-27-15(12-16)6-8-23(2)9-10-23;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;1-3-6(2)4-5-6/h3-5,7,11-12,19H,9-10,13H2,1-2H3;2-7,14H,8H2,1H3;1H,4-5H2,2H3
InChIKeyQUQDYZLRQWUFGG-UHFFFAOYSA-N
XLogP10.38
TPSA118.42 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.79
LogP ≤ 510.38
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)-6-fluoro-1-methyl-N-[2-[2-(1-methylcyclopropyl)ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1-ethynyl-1-methylcyclopropane with MolForge

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Related Compounds

US11845723, Example 613
CID 156536251
US11845723, Example 612
CID 156536284
US11845723, Example 578
CID 156536847
US11845723, Example 579
CID 156536980
US11845723, Example 580
CID 156537067
US11845723, Example 588
CID 156557211
US11845723, Example 622
CID 156557322
US11845723, Example 615
CID 156557370
US11926628, Example 33
CID 166547569
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-methyl-[1,2,4]triazolo[4,3-a]quinazoline
CID 156536312
N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156537054

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)-6-fluoro-1-methyl-N-[2-[2-(1-methylcyclopropyl)ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1-ethynyl-1-methylcyclopropane?
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)-6-fluoro-1-methyl-N-[2-[2-(1-methylcyclopropyl)ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1-ethynyl-1-methylcyclopropane (CID 167652715) 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)-6-fluoro-1-methyl-N-[2-[2-(1-methylcyclopropyl)ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1-ethynyl-1-methylcyclopropane.
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)-6-fluoro-1-methyl-N-[2-[2-(1-methylcyclopropyl)ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1-ethynyl-1-methylcyclopropane?
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)-6-fluoro-1-methyl-N-[2-[2-(1-methylcyclopropyl)ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1-ethynyl-1-methylcyclopropane is C#CC1(C)CC1.Cc1nnc2nc(N(CC(F)F)c3ccnc(Br)c3)c3c(F)cccc3n12.Cc1nnc2nc(N(CC(F)F)c3ccnc(C#CC4(C)CC4)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)-6-fluoro-1-methyl-N-[2-[2-(1-methylcyclopropyl)ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1-ethynyl-1-methylcyclopropane?
The InChIKey is QUQDYZLRQWUFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6.C17H12BrF3N6.C6H8/c1-14-29-30-22-28-21(20-17(24)4-3-5-18(20)32(14)22)31(13-19(25)26)16-7-11-27-15(12-16)6-8-23(2)9-10-23;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;1-3-6(2)4-5-6/h3-5,7,11-12,19H,9-10,13H2,1-2H3;2-7,14H,8H2,1H3;1H,4-5H2,2H3.
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)-6-fluoro-1-methyl-N-[2-[2-(1-methylcyclopropyl)ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1-ethynyl-1-methylcyclopropane?
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)-6-fluoro-1-methyl-N-[2-[2-(1-methylcyclopropyl)ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1-ethynyl-1-methylcyclopropane has a molecular weight of 953.79 g/mol, XLogP of 10.38, 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)-6-fluoro-1-methyl-N-[2-[2-(1-methylcyclopropyl)ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1-ethynyl-1-methylcyclopropane is sourced from PubChem (CID 167652715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).