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

C44H35BrF6N12 — CID 167586719

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)-6-fluoro-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.CC1(C#Cc2cc(N(CC(F)F)c3nc4nncn4c4cccc(F)c34)ccn2)CC1.Fc1cccc2c1c(N(CC(F)F)c1ccnc(Br)c1)nc1nncn12
InChIInChI=1S/C22H17F3N6.C16H10BrF3N6.C6H8/c1-22(8-9-22)7-5-14-11-15(6-10-26-14)30(12-18(24)25)20-19-16(23)3-2-4-17(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;1-3-6(2)4-5-6/h2-4,6,10-11,13,18H,8-9,12H2,1H3;1-6,8,13H,7H2;1H,4-5H2,2H3
InChIKeyHWXMIASZWPGHKV-UHFFFAOYSA-N
MW925.74 g/mol
LogP9.76
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)-6-fluoro-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-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6-fluoro-N-[2-[2-(1-methylcyclopropyl)ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1-ethynyl-1-methylcyclopropane (PubChem CID 167586719) has the molecular formula C44H35BrF6N12 and a molecular weight of 925.74 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)-6-fluoro-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-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6-fluoro-N-[2-[2-(1-methylcyclopropyl)ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1-ethynyl-1-methylcyclopropane
PubChem CID167586719
Molecular FormulaC44H35BrF6N12
Molecular Weight925.74 g/mol
Exact Mass924.22
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)-6-fluoro-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.CC1(C#Cc2cc(N(CC(F)F)c3nc4nncn4c4cccc(F)c34)ccn2)CC1.Fc1cccc2c1c(N(CC(F)F)c1ccnc(Br)c1)nc1nncn12
InChIInChI=1S/C22H17F3N6.C16H10BrF3N6.C6H8/c1-22(8-9-22)7-5-14-11-15(6-10-26-14)30(12-18(24)25)20-19-16(23)3-2-4-17(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;1-3-6(2)4-5-6/h2-4,6,10-11,13,18H,8-9,12H2,1H3;1-6,8,13H,7H2;1H,4-5H2,2H3
InChIKeyHWXMIASZWPGHKV-UHFFFAOYSA-N
XLogP9.76
TPSA118.42 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.74
LogP ≤ 59.76
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)-6-fluoro-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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Launch Full Analysis

Related Compounds

US11845723, Example 616
CID 156536829
US11845723, Example 618
CID 156536867
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
5-(5-bromo-3,4-dihydro-2H-1,7-naphthyridin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline
CID 156536246
5-(5-bromo-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline
CID 156536267
N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156537054
N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156537095

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)-6-fluoro-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-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6-fluoro-N-[2-[2-(1-methylcyclopropyl)ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1-ethynyl-1-methylcyclopropane (CID 167586719) 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)-6-fluoro-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-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6-fluoro-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-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6-fluoro-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.CC1(C#Cc2cc(N(CC(F)F)c3nc4nncn4c4cccc(F)c34)ccn2)CC1.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)-6-fluoro-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 HWXMIASZWPGHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6.C16H10BrF3N6.C6H8/c1-22(8-9-22)7-5-14-11-15(6-10-26-14)30(12-18(24)25)20-19-16(23)3-2-4-17(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;1-3-6(2)4-5-6/h2-4,6,10-11,13,18H,8-9,12H2,1H3;1-6,8,13H,7H2;1H,4-5H2,2H3.
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)-6-fluoro-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-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6-fluoro-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 925.74 g/mol, XLogP of 9.76, 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)-6-fluoro-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 167586719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).