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

C21H24F2N8O — CID 171652642

IUPACN-[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
SMILESCC(C)n1cc(C(=O)N(C)CCCCc2nc3c4cc(F)cc(F)c4nc(N)n3n2)cn1
InChIInChI=1S/C21H24F2N8O/c1-12(2)30-11-13(10-25-30)20(32)29(3)7-5-4-6-17-26-19-15-8-14(22)9-16(23)18(15)27-21(24)31(19)28-17/h8-12H,4-7H2,1-3H3,(H2,24,27)
InChIKeyGENSBBSFFBRKMJ-UHFFFAOYSA-N
MW442.47 g/mol
LogP3.01
Rot. Bonds7

About 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

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 (PubChem CID 171652642) has the molecular formula C21H24F2N8O and a molecular weight of 442.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID171652642
Molecular FormulaC21H24F2N8O
Molecular Weight442.47 g/mol
Exact Mass442.20
IUPAC NameN-[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
SMILESCC(C)n1cc(C(=O)N(C)CCCCc2nc3c4cc(F)cc(F)c4nc(N)n3n2)cn1
InChIInChI=1S/C21H24F2N8O/c1-12(2)30-11-13(10-25-30)20(32)29(3)7-5-4-6-17-26-19-15-8-14(22)9-16(23)18(15)27-21(24)31(19)28-17/h8-12H,4-7H2,1-3H3,(H2,24,27)
InChIKeyGENSBBSFFBRKMJ-UHFFFAOYSA-N
XLogP3.01
TPSA107.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.01
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-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;4-(1-amino-2,2-difluoroethyl)-N-[(2S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-N-methylbenzamide
CID 171652675
N-[(2S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-5-(2-hydroxypropan-2-yl)-N-methyl-1,3,4-thiadiazole-2-carboxamide
CID 171652650
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
acetylene;N-[(2S)-5-(5-amino-9-fluoro-7-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-5-(azetidin-1-yl)-N-methylpyrazine-2-carboxamide
CID 171652744
acetylene;N-[(2S)-5-(5-amino-9-fluoro-7-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-6-(3-ethyl-3-hydroxyazetidin-1-yl)-N-methylpyridine-3-carboxamide
CID 171652964
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]-1-cyclopropyl-N-methyl-2-oxopyrrolidine-3-carboxamide
CID 171652861
[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 171652376
N-[(2S)-5-[5-[(2,4-dimethoxyphenyl)methylamino]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]pentan-2-yl]-N-methylacetamide
CID 171652739

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)n1cc(C(=O)N(C)CCCCc2nc3c4cc(F)cc(F)c4nc(N)n3n2)cn1.
What is the InChIKey of 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?
The InChIKey is GENSBBSFFBRKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N8O/c1-12(2)30-11-13(10-25-30)20(32)29(3)7-5-4-6-17-26-19-15-8-14(22)9-16(23)18(15)27-21(24)31(19)28-17/h8-12H,4-7H2,1-3H3,(H2,24,27).
What are the key properties of 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?
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 has a molecular weight of 442.47 g/mol, XLogP of 3.01, 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-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)butyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 171652642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).