[(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

C21H22F2N8O — CID 171652797

IUPAC[(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
SMILESCCn1ccnc1C(=O)N1C[C@H](c2nc3c4cc(F)cc(F)c4nc(N)n3n2)CC[C@@H]1C
InChIInChI=1S/C21H22F2N8O/c1-3-29-7-6-25-19(29)20(32)30-10-12(5-4-11(30)2)17-27-18-14-8-13(22)9-15(23)16(14)26-21(24)31(18)28-17/h6-9,11-12H,3-5,10H2,1-2H3,(H2,24,26)/t11-,12+/m0/s1
InChIKeyFTPZCIDNWCDGJV-NWDGAFQWSA-N
MW440.46 g/mol
LogP2.76
Rot. Bonds3

About [(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

[(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 (PubChem CID 171652797) has the molecular formula C21H22F2N8O and a molecular weight of 440.46 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]-(1-ethylimidazol-2-yl)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]-(1-ethylimidazol-2-yl)methanone
PubChem CID171652797
Molecular FormulaC21H22F2N8O
Molecular Weight440.46 g/mol
Exact Mass440.19
IUPAC Name[(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
SMILESCCn1ccnc1C(=O)N1C[C@H](c2nc3c4cc(F)cc(F)c4nc(N)n3n2)CC[C@@H]1C
InChIInChI=1S/C21H22F2N8O/c1-3-29-7-6-25-19(29)20(32)30-10-12(5-4-11(30)2)17-27-18-14-8-13(22)9-15(23)16(14)26-21(24)31(18)28-17/h6-9,11-12H,3-5,10H2,1-2H3,(H2,24,26)/t11-,12+/m0/s1
InChIKeyFTPZCIDNWCDGJV-NWDGAFQWSA-N
XLogP2.76
TPSA107.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 52.76
H-Bond Donors ≤ 51
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]-(1-ethylimidazol-2-yl)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-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]-(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]-(6-amino-3-pyridinyl)methanone
CID 171652358
[(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]-[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]-[5-(2-hydroxypropan-2-yl)-4-methyl-2-pyridinyl]methanone
CID 171652858
(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
(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
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
[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
(2R,3R)-3-[4-[(3R)-3-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-3-methylpyrazol-1-yl]butan-2-ol
CID 146650750
[(2S,5R)-5-[5-[(2,4-dimethoxyphenyl)methylamino]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-methylpiperidin-1-yl]-(6-fluoro-2-methyl-3-pyridinyl)methanone
CID 171652397

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]-(1-ethylimidazol-2-yl)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]-(1-ethylimidazol-2-yl)methanone (CID 171652797) is [(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.
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]-(1-ethylimidazol-2-yl)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]-(1-ethylimidazol-2-yl)methanone is CCn1ccnc1C(=O)N1C[C@H](c2nc3c4cc(F)cc(F)c4nc(N)n3n2)CC[C@@H]1C.
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]-(1-ethylimidazol-2-yl)methanone?
The InChIKey is FTPZCIDNWCDGJV-NWDGAFQWSA-N. The full InChI is InChI=1S/C21H22F2N8O/c1-3-29-7-6-25-19(29)20(32)30-10-12(5-4-11(30)2)17-27-18-14-8-13(22)9-15(23)16(14)26-21(24)31(18)28-17/h6-9,11-12H,3-5,10H2,1-2H3,(H2,24,26)/t11-,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]-(1-ethylimidazol-2-yl)methanone?
[(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 has a molecular weight of 440.46 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 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]-(1-ethylimidazol-2-yl)methanone is sourced from PubChem (CID 171652797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).