[(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

C23H20F2N10O — CID 171652411

IUPAC[(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
SMILESC[C@H]1CC[C@@H](c2nc3c4cc(F)cc(F)c4nc(N)n3n2)CN1C(=O)c1ccn(-c2ncccn2)n1
InChIInChI=1S/C23H20F2N10O/c1-12-3-4-13(11-33(12)21(36)17-5-8-34(31-17)23-27-6-2-7-28-23)19-30-20-15-9-14(24)10-16(25)18(15)29-22(26)35(20)32-19/h2,5-10,12-13H,3-4,11H2,1H3,(H2,26,29)/t12-,13+/m0/s1
InChIKeyDGIVGDDPMPFOIS-QWHCGFSZSA-N
MW490.48 g/mol
LogP2.52
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-pyrimidin-2-ylpyrazol-3-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-pyrimidin-2-ylpyrazol-3-yl)methanone (PubChem CID 171652411) has the molecular formula C23H20F2N10O and a molecular weight of 490.48 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-pyrimidin-2-ylpyrazol-3-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-pyrimidin-2-ylpyrazol-3-yl)methanone
PubChem CID171652411
Molecular FormulaC23H20F2N10O
Molecular Weight490.48 g/mol
Exact Mass490.18
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-pyrimidin-2-ylpyrazol-3-yl)methanone
SMILESC[C@H]1CC[C@@H](c2nc3c4cc(F)cc(F)c4nc(N)n3n2)CN1C(=O)c1ccn(-c2ncccn2)n1
InChIInChI=1S/C23H20F2N10O/c1-12-3-4-13(11-33(12)21(36)17-5-8-34(31-17)23-27-6-2-7-28-23)19-30-20-15-9-14(24)10-16(25)18(15)29-22(26)35(20)32-19/h2,5-10,12-13H,3-4,11H2,1H3,(H2,26,29)/t12-,13+/m0/s1
InChIKeyDGIVGDDPMPFOIS-QWHCGFSZSA-N
XLogP2.52
TPSA133.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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-pyrimidin-2-ylpyrazol-3-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-pyrimidin-2-ylpyrazol-3-yl)methanone (CID 171652411) is [(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.
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-pyrimidin-2-ylpyrazol-3-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-pyrimidin-2-ylpyrazol-3-yl)methanone is C[C@H]1CC[C@@H](c2nc3c4cc(F)cc(F)c4nc(N)n3n2)CN1C(=O)c1ccn(-c2ncccn2)n1.
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-pyrimidin-2-ylpyrazol-3-yl)methanone?
The InChIKey is DGIVGDDPMPFOIS-QWHCGFSZSA-N. The full InChI is InChI=1S/C23H20F2N10O/c1-12-3-4-13(11-33(12)21(36)17-5-8-34(31-17)23-27-6-2-7-28-23)19-30-20-15-9-14(24)10-16(25)18(15)29-22(26)35(20)32-19/h2,5-10,12-13H,3-4,11H2,1H3,(H2,26,29)/t12-,13+/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-pyrimidin-2-ylpyrazol-3-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-pyrimidin-2-ylpyrazol-3-yl)methanone has a molecular weight of 490.48 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 10 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-pyrimidin-2-ylpyrazol-3-yl)methanone is sourced from PubChem (CID 171652411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).