7-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine

C24H21FN6 — CID 156800801

IUPAC7-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine
SMILESCC1(C#Cc2cccc3c2CCCN3c2nc3nncn3c3cc(N)c(F)cc23)CC1
InChIInChI=1S/C24H21FN6/c1-24(9-10-24)8-7-15-4-2-6-20-16(15)5-3-11-30(20)22-17-12-18(25)19(26)13-21(17)31-14-27-29-23(31)28-22/h2,4,6,12-14H,3,5,9-11,26H2,1H3
InChIKeyGJMWYLGZBPUIAR-UHFFFAOYSA-N
MW412.47 g/mol
LogP4.23
Rot. Bonds1

About 7-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine

7-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine (PubChem CID 156800801) has the molecular formula C24H21FN6 and a molecular weight of 412.47 g/mol. Its IUPAC name is 7-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine.

Molecular Properties

Compound Name7-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine
PubChem CID156800801
Molecular FormulaC24H21FN6
Molecular Weight412.47 g/mol
Exact Mass412.18
IUPAC Name7-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine
SMILESCC1(C#Cc2cccc3c2CCCN3c2nc3nncn3c3cc(N)c(F)cc23)CC1
InChIInChI=1S/C24H21FN6/c1-24(9-10-24)8-7-15-4-2-6-20-16(15)5-3-11-30(20)22-17-12-18(25)19(26)13-21(17)31-14-27-29-23(31)28-22/h2,4,6,12-14H,3,5,9-11,26H2,1H3
InChIKeyGJMWYLGZBPUIAR-UHFFFAOYSA-N
XLogP4.23
TPSA72.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine?
The IUPAC name of 7-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine (CID 156800801) is 7-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine.
What is the SMILES notation for 7-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine?
The canonical SMILES for 7-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine is CC1(C#Cc2cccc3c2CCCN3c2nc3nncn3c3cc(N)c(F)cc23)CC1.
What is the InChIKey of 7-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine?
The InChIKey is GJMWYLGZBPUIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6/c1-24(9-10-24)8-7-15-4-2-6-20-16(15)5-3-11-30(20)22-17-12-18(25)19(26)13-21(17)31-14-27-29-23(31)28-22/h2,4,6,12-14H,3,5,9-11,26H2,1H3.
What are the key properties of 7-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine?
7-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine has a molecular weight of 412.47 g/mol, XLogP of 4.23, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazolin-8-amine is sourced from PubChem (CID 156800801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).