N-[4-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-N-methyloxetane-2-carboxamide

C19H23FN6O3 — CID 171652939

IUPACN-[4-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-N-methyloxetane-2-carboxamide
SMILESCOc1cc2nc(N)n3nc(CCCCN(C)C(=O)C4CCO4)nc3c2cc1F
InChIInChI=1S/C19H23FN6O3/c1-25(18(27)14-6-8-29-14)7-4-3-5-16-23-17-11-9-12(20)15(28-2)10-13(11)22-19(21)26(17)24-16/h9-10,14H,3-8H2,1-2H3,(H2,21,22)
InChIKeyGCIMTTXLRNXEMI-UHFFFAOYSA-N
MW402.43 g/mol
LogP1.58
Rot. Bonds7

About N-[4-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-N-methyloxetane-2-carboxamide

N-[4-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-N-methyloxetane-2-carboxamide (PubChem CID 171652939) has the molecular formula C19H23FN6O3 and a molecular weight of 402.43 g/mol. Its IUPAC name is N-[4-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-N-methyloxetane-2-carboxamide.

Molecular Properties

Compound NameN-[4-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-N-methyloxetane-2-carboxamide
PubChem CID171652939
Molecular FormulaC19H23FN6O3
Molecular Weight402.43 g/mol
Exact Mass402.18
IUPAC NameN-[4-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-N-methyloxetane-2-carboxamide
SMILESCOc1cc2nc(N)n3nc(CCCCN(C)C(=O)C4CCO4)nc3c2cc1F
InChIInChI=1S/C19H23FN6O3/c1-25(18(27)14-6-8-29-14)7-4-3-5-16-23-17-11-9-12(20)15(28-2)10-13(11)22-19(21)26(17)24-16/h9-10,14H,3-8H2,1-2H3,(H2,21,22)
InChIKeyGCIMTTXLRNXEMI-UHFFFAOYSA-N
XLogP1.58
TPSA107.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
acetylene;ethane;9-fluoro-8-methoxy-2-[4-(methylamino)butyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 171653111
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
N-[4-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-5-(difluoromethyl)-N-methyl-2,3-dihydro-1,3,4-oxadiazole-2-carboxamide
CID 171653051
acetylene;N-[4-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-5-(difluoromethyl)-N-methyl-2,3-dihydro-1,3,4-oxadiazole-2-carboxamide;ethane
CID 171653050
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
acetylene;N-[4-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-5-(2-hydroxypropan-2-yl)-N-methylpyridine-2-carboxamide
CID 171652480
N-[4-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide
CID 171652642
[(2S,5R)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-[(3R)-1-propan-2-ylpyrrolidin-3-yl]methanone
CID 171652451
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

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-N-methyloxetane-2-carboxamide?
The IUPAC name of 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) is N-[4-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-N-methyloxetane-2-carboxamide.
What is the SMILES notation for N-[4-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-N-methyloxetane-2-carboxamide?
The canonical SMILES for N-[4-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-N-methyloxetane-2-carboxamide is COc1cc2nc(N)n3nc(CCCCN(C)C(=O)C4CCO4)nc3c2cc1F.
What is the InChIKey of N-[4-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-N-methyloxetane-2-carboxamide?
The InChIKey is GCIMTTXLRNXEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN6O3/c1-25(18(27)14-6-8-29-14)7-4-3-5-16-23-17-11-9-12(20)15(28-2)10-13(11)22-19(21)26(17)24-16/h9-10,14H,3-8H2,1-2H3,(H2,21,22).
What are the key properties of N-[4-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-N-methyloxetane-2-carboxamide?
N-[4-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-N-methyloxetane-2-carboxamide has a molecular weight of 402.43 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-N-methyloxetane-2-carboxamide is sourced from PubChem (CID 171652939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).