acetylene;ethane;9-fluoro-8-methoxy-2-[4-(methylamino)butyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

C19H27FN6O — CID 171653111

IUPACacetylene;ethane;9-fluoro-8-methoxy-2-[4-(methylamino)butyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESC#C.CC.CNCCCCc1nc2c3cc(F)c(OC)cc3nc(N)n2n1
InChIInChI=1S/C15H19FN6O.C2H6.C2H2/c1-18-6-4-3-5-13-20-14-9-7-10(16)12(23-2)8-11(9)19-15(17)22(14)21-13;2*1-2/h7-8,18H,3-6H2,1-2H3,(H2,17,19);1-2H3;1-2H
InChIKeyYEDVQASRKIFGBQ-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.83
Rot. Bonds6

About acetylene;ethane;9-fluoro-8-methoxy-2-[4-(methylamino)butyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

acetylene;ethane;9-fluoro-8-methoxy-2-[4-(methylamino)butyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (PubChem CID 171653111) has the molecular formula C19H27FN6O and a molecular weight of 374.46 g/mol. Its IUPAC name is acetylene;ethane;9-fluoro-8-methoxy-2-[4-(methylamino)butyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

Molecular Properties

Compound Nameacetylene;ethane;9-fluoro-8-methoxy-2-[4-(methylamino)butyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
PubChem CID171653111
Molecular FormulaC19H27FN6O
Molecular Weight374.46 g/mol
Exact Mass374.22
IUPAC Nameacetylene;ethane;9-fluoro-8-methoxy-2-[4-(methylamino)butyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESC#C.CC.CNCCCCc1nc2c3cc(F)c(OC)cc3nc(N)n2n1
InChIInChI=1S/C15H19FN6O.C2H6.C2H2/c1-18-6-4-3-5-13-20-14-9-7-10(16)12(23-2)8-11(9)19-15(17)22(14)21-13;2*1-2/h7-8,18H,3-6H2,1-2H3,(H2,17,19);1-2H3;1-2H
InChIKeyYEDVQASRKIFGBQ-UHFFFAOYSA-N
XLogP2.83
TPSA90.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

acetylene;N-[4-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-5-(2-aminopropan-2-yl)-N-methylpyridine-2-carboxamide;ethane
CID 171653014
N-[4-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-N-methyloxetane-2-carboxamide
CID 171652939
acetylene;(3S)-N-[(2S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-N-methylpiperidine-3-carboxamide
CID 171652399
N-[4-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-1-cyclopropyl-N-methyl-2-oxopyrrolidine-3-carboxamide
CID 171652861
N-[(2S)-5-(5-amino-9-fluoro-8-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-3-methoxy-N-methylcyclobutane-1-carboxamide
CID 171652585
2-[(3R)-1-(1-ethylpyrazol-4-yl)piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 159673651
7-methoxy-2-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 169285859
acetylene;N-[4-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-4-(2-aminopropan-2-yl)-N-methylbenzamide;ethane
CID 171653139
9-fluoro-8-methoxy-2-[(3R)-1-(1-propan-2-ylpyrazol-4-yl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 146650730
2-[4-[(2S,5R)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-1-ol
CID 146651187
2-[(3R)-1-[6-(difluoromethoxy)-5-methyl-3-pyridinyl]piperidin-3-yl]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 146650447
2-[9-fluoro-8-methoxy-5-[(2-methoxy-4-methylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]ethyl 4-methylbenzenesulfonate
CID 163868573

Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;9-fluoro-8-methoxy-2-[4-(methylamino)butyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The IUPAC name of acetylene;ethane;9-fluoro-8-methoxy-2-[4-(methylamino)butyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (CID 171653111) is acetylene;ethane;9-fluoro-8-methoxy-2-[4-(methylamino)butyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.
What is the SMILES notation for acetylene;ethane;9-fluoro-8-methoxy-2-[4-(methylamino)butyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The canonical SMILES for acetylene;ethane;9-fluoro-8-methoxy-2-[4-(methylamino)butyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is C#C.CC.CNCCCCc1nc2c3cc(F)c(OC)cc3nc(N)n2n1.
What is the InChIKey of acetylene;ethane;9-fluoro-8-methoxy-2-[4-(methylamino)butyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The InChIKey is YEDVQASRKIFGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN6O.C2H6.C2H2/c1-18-6-4-3-5-13-20-14-9-7-10(16)12(23-2)8-11(9)19-15(17)22(14)21-13;2*1-2/h7-8,18H,3-6H2,1-2H3,(H2,17,19);1-2H3;1-2H.
What are the key properties of acetylene;ethane;9-fluoro-8-methoxy-2-[4-(methylamino)butyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
acetylene;ethane;9-fluoro-8-methoxy-2-[4-(methylamino)butyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine has a molecular weight of 374.46 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethane;9-fluoro-8-methoxy-2-[4-(methylamino)butyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is sourced from PubChem (CID 171653111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).