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1-[4-[(2S,5R)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol

C22H26ClFN8O — CID 146650714

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[4-[(2S,5R)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESC[C@H]1CC[C@@H](c2nc3c4cc(F)c(Cl)cc4nc(N)n3n2)CN1c1cnn(CC(C)(C)O)c1
InChIInChI=1S/C22H26ClFN8O/c1-12-4-5-13(9-31(12)14-8-26-30(10-14)11-22(2,3)33)19-28-20-15-6-17(24)16(23)7-18(15)27-21(25)32(20)29-19/h6-8,10,12-13,33H,4-5,9,11H2,1-3H3,(H2,25,27)/t12-,13+/m0/s1
InChIKeySANBAHHMAJSHHU-QWHCGFSZSA-N
MW472.96 g/mol
LogP3.39
Rot. Bonds4

About 1-[4-[(2S,5R)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol

1-[4-[(2S,5R)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 146650714) has the molecular formula C22H26ClFN8O and a molecular weight of 472.96 g/mol. Its IUPAC name is 1-[4-[(2S,5R)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[(2S,5R)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol
PubChem CID146650714
Molecular FormulaC22H26ClFN8O
Molecular Weight472.96 g/mol
Exact Mass472.19
IUPAC Name1-[4-[(2S,5R)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESC[C@H]1CC[C@@H](c2nc3c4cc(F)c(Cl)cc4nc(N)n3n2)CN1c1cnn(CC(C)(C)O)c1
InChIInChI=1S/C22H26ClFN8O/c1-12-4-5-13(9-31(12)14-8-26-30(10-14)11-22(2,3)33)19-28-20-15-6-17(24)16(23)7-18(15)27-21(25)32(20)29-19/h6-8,10,12-13,33H,4-5,9,11H2,1-3H3,(H2,25,27)/t12-,13+/m0/s1
InChIKeySANBAHHMAJSHHU-QWHCGFSZSA-N
XLogP3.39
TPSA110.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.96
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-[(2S,5R)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S,5R)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-[(2S,5R)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol (CID 146650714) is 1-[4-[(2S,5R)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-[(2S,5R)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[(2S,5R)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol is C[C@H]1CC[C@@H](c2nc3c4cc(F)c(Cl)cc4nc(N)n3n2)CN1c1cnn(CC(C)(C)O)c1.
What is the InChIKey of 1-[4-[(2S,5R)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is SANBAHHMAJSHHU-QWHCGFSZSA-N. The full InChI is InChI=1S/C22H26ClFN8O/c1-12-4-5-13(9-31(12)14-8-26-30(10-14)11-22(2,3)33)19-28-20-15-6-17(24)16(23)7-18(15)27-21(25)32(20)29-19/h6-8,10,12-13,33H,4-5,9,11H2,1-3H3,(H2,25,27)/t12-,13+/m0/s1.
What are the key properties of 1-[4-[(2S,5R)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
1-[4-[(2S,5R)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 472.96 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S,5R)-5-(5-amino-8-chloro-9-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]pyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 146650714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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