[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-(6-amino-3-pyridinyl)methanone

C21H20F2N8O — CID 171652358

IUPAC[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-(6-amino-3-pyridinyl)methanone
SMILESC[C@H]1CC[C@@H](c2nc3c4cc(F)cc(F)c4nc(N)n3n2)CN1C(=O)c1ccc(N)nc1
InChIInChI=1S/C21H20F2N8O/c1-10-2-3-12(9-30(10)20(32)11-4-5-16(24)26-8-11)18-28-19-14-6-13(22)7-15(23)17(14)27-21(25)31(19)29-18/h4-8,10,12H,2-3,9H2,1H3,(H2,24,26)(H2,25,27)/t10-,12+/m0/s1
InChIKeyPZROKOHWCBABIU-CMPLNLGQSA-N
MW438.44 g/mol
LogP2.52
Rot. Bonds2

About [(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-(6-amino-3-pyridinyl)methanone

[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-(6-amino-3-pyridinyl)methanone (PubChem CID 171652358) has the molecular formula C21H20F2N8O and a molecular weight of 438.44 g/mol. Its IUPAC name is [(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-(6-amino-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-(6-amino-3-pyridinyl)methanone
PubChem CID171652358
Molecular FormulaC21H20F2N8O
Molecular Weight438.44 g/mol
Exact Mass438.17
IUPAC Name[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-(6-amino-3-pyridinyl)methanone
SMILESC[C@H]1CC[C@@H](c2nc3c4cc(F)cc(F)c4nc(N)n3n2)CN1C(=O)c1ccc(N)nc1
InChIInChI=1S/C21H20F2N8O/c1-10-2-3-12(9-30(10)20(32)11-4-5-16(24)26-8-11)18-28-19-14-6-13(22)7-15(23)17(14)27-21(25)31(19)29-18/h4-8,10,12H,2-3,9H2,1H3,(H2,24,26)(H2,25,27)/t10-,12+/m0/s1
InChIKeyPZROKOHWCBABIU-CMPLNLGQSA-N
XLogP2.52
TPSA128.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-(6-amino-3-pyridinyl)methanone with MolForge

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Related Compounds

[(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
[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-(2-amino-5-fluoro-3-pyridinyl)methanone
CID 171653113
[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-[5-(aminomethyl)-2-pyridinyl]methanone;difluoromethane
CID 171652870
[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-(1-pyrimidin-2-ylpyrazol-3-yl)methanone
CID 171652411
[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-(1-ethylimidazol-2-yl)methanone
CID 171652797
[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-[5-(2-hydroxypropan-2-yl)-4-methyl-2-pyridinyl]methanone
CID 171652858
acetylene;[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-cyclopropylmethanone;3-methyl-1,2,4-oxadiazole
CID 171652658
(Z)-2-amino-1-[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-4-methyliminobut-2-en-1-one
CID 171653094
(Z)-2-amino-1-[(2S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-4-ethyliminobut-2-en-1-one
CID 171652647
[3-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-(5-methylthiadiazol-4-yl)methanone
CID 171652987
2-[6-[3-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)cyclobutyl]-3-pyridinyl]propan-2-ol
CID 169150829
(6-amino-3-pyridinyl)-(2-methylpyrrolidin-1-yl)methanone
CID 62151940

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-(6-amino-3-pyridinyl)methanone?
The IUPAC name of [(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-(6-amino-3-pyridinyl)methanone (CID 171652358) is [(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-(6-amino-3-pyridinyl)methanone.
What is the SMILES notation for [(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-(6-amino-3-pyridinyl)methanone?
The canonical SMILES for [(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-(6-amino-3-pyridinyl)methanone is C[C@H]1CC[C@@H](c2nc3c4cc(F)cc(F)c4nc(N)n3n2)CN1C(=O)c1ccc(N)nc1.
What is the InChIKey of [(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-(6-amino-3-pyridinyl)methanone?
The InChIKey is PZROKOHWCBABIU-CMPLNLGQSA-N. The full InChI is InChI=1S/C21H20F2N8O/c1-10-2-3-12(9-30(10)20(32)11-4-5-16(24)26-8-11)18-28-19-14-6-13(22)7-15(23)17(14)27-21(25)31(19)29-18/h4-8,10,12H,2-3,9H2,1H3,(H2,24,26)(H2,25,27)/t10-,12+/m0/s1.
What are the key properties of [(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-(6-amino-3-pyridinyl)methanone?
[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-(6-amino-3-pyridinyl)methanone has a molecular weight of 438.44 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-(6-amino-3-pyridinyl)methanone is sourced from PubChem (CID 171652358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).