[(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

C24H32FN7O2 — CID 171652451

IUPAC[(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
SMILESCOc1cc2nc(N)n3nc([C@@H]4CC[C@H](C)N(C(=O)[C@@H]5CCN(C(C)C)C5)C4)nc3c2cc1F
InChIInChI=1S/C24H32FN7O2/c1-13(2)30-8-7-16(11-30)23(33)31-12-15(6-5-14(31)3)21-28-22-17-9-18(25)20(34-4)10-19(17)27-24(26)32(22)29-21/h9-10,13-16H,5-8,11-12H2,1-4H3,(H2,26,27)/t14-,15+,16+/m0/s1
InChIKeyZNEQMJGPUPULIV-ARFHVFGLSA-N
MW469.57 g/mol
LogP2.83
Rot. Bonds4

About [(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

[(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 (PubChem CID 171652451) has the molecular formula C24H32FN7O2 and a molecular weight of 469.57 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID171652451
Molecular FormulaC24H32FN7O2
Molecular Weight469.57 g/mol
Exact Mass469.26
IUPAC Name[(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
SMILESCOc1cc2nc(N)n3nc([C@@H]4CC[C@H](C)N(C(=O)[C@@H]5CCN(C(C)C)C5)C4)nc3c2cc1F
InChIInChI=1S/C24H32FN7O2/c1-13(2)30-8-7-16(11-30)23(33)31-12-15(6-5-14(31)3)21-28-22-17-9-18(25)20(34-4)10-19(17)27-24(26)32(22)29-21/h9-10,13-16H,5-8,11-12H2,1-4H3,(H2,26,27)/t14-,15+,16+/m0/s1
InChIKeyZNEQMJGPUPULIV-ARFHVFGLSA-N
XLogP2.83
TPSA101.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1cc2nc(N)n3nc([C@@H]4CC[C@H](C)N(C(=O)[C@@H]5CCN(C(C)C)C5)C4)nc3c2cc1F.
What is the InChIKey of [(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?
The InChIKey is ZNEQMJGPUPULIV-ARFHVFGLSA-N. The full InChI is InChI=1S/C24H32FN7O2/c1-13(2)30-8-7-16(11-30)23(33)31-12-15(6-5-14(31)3)21-28-22-17-9-18(25)20(34-4)10-19(17)27-24(26)32(22)29-21/h9-10,13-16H,5-8,11-12H2,1-4H3,(H2,26,27)/t14-,15+,16+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 469.57 g/mol, XLogP of 2.83, 4 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-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 is sourced from PubChem (CID 171652451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).