3-[3-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-1,2,4-triazol-1-yl]-2-methylbutan-2-ol

C22H28FN9O2 — CID 146651162

IUPAC3-[3-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-1,2,4-triazol-1-yl]-2-methylbutan-2-ol
SMILESCOc1cc2nc(N)n3nc([C@@H]4CCCN(c5ncn(C(C)C(C)(C)O)n5)C4)nc3c2cc1F
InChIInChI=1S/C22H28FN9O2/c1-12(22(2,3)33)31-11-25-21(29-31)30-7-5-6-13(10-30)18-27-19-14-8-15(23)17(34-4)9-16(14)26-20(24)32(19)28-18/h8-9,11-13,33H,5-7,10H2,1-4H3,(H2,24,26)/t12?,13-/m1/s1
InChIKeyXXTWQFUSENGCGM-ZGTCLIOFSA-N
MW469.53 g/mol
LogP2.31
Rot. Bonds5

About 3-[3-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-1,2,4-triazol-1-yl]-2-methylbutan-2-ol

3-[3-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-1,2,4-triazol-1-yl]-2-methylbutan-2-ol (PubChem CID 146651162) has the molecular formula C22H28FN9O2 and a molecular weight of 469.53 g/mol. Its IUPAC name is 3-[3-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-1,2,4-triazol-1-yl]-2-methylbutan-2-ol.

Molecular Properties

Compound Name3-[3-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-1,2,4-triazol-1-yl]-2-methylbutan-2-ol
PubChem CID146651162
Molecular FormulaC22H28FN9O2
Molecular Weight469.53 g/mol
Exact Mass469.23
IUPAC Name3-[3-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-1,2,4-triazol-1-yl]-2-methylbutan-2-ol
SMILESCOc1cc2nc(N)n3nc([C@@H]4CCCN(c5ncn(C(C)C(C)(C)O)n5)C4)nc3c2cc1F
InChIInChI=1S/C22H28FN9O2/c1-12(22(2,3)33)31-11-25-21(29-31)30-7-5-6-13(10-30)18-27-19-14-8-15(23)17(34-4)9-16(14)26-20(24)32(19)28-18/h8-9,11-13,33H,5-7,10H2,1-4H3,(H2,24,26)/t12?,13-/m1/s1
InChIKeyXXTWQFUSENGCGM-ZGTCLIOFSA-N
XLogP2.31
TPSA132.51 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.53
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-[3-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-1,2,4-triazol-1-yl]-2-methylbutan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-1,2,4-triazol-1-yl]-2-methylbutan-2-ol?
The IUPAC name of 3-[3-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-1,2,4-triazol-1-yl]-2-methylbutan-2-ol (CID 146651162) is 3-[3-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-1,2,4-triazol-1-yl]-2-methylbutan-2-ol.
What is the SMILES notation for 3-[3-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-1,2,4-triazol-1-yl]-2-methylbutan-2-ol?
The canonical SMILES for 3-[3-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-1,2,4-triazol-1-yl]-2-methylbutan-2-ol is COc1cc2nc(N)n3nc([C@@H]4CCCN(c5ncn(C(C)C(C)(C)O)n5)C4)nc3c2cc1F.
What is the InChIKey of 3-[3-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-1,2,4-triazol-1-yl]-2-methylbutan-2-ol?
The InChIKey is XXTWQFUSENGCGM-ZGTCLIOFSA-N. The full InChI is InChI=1S/C22H28FN9O2/c1-12(22(2,3)33)31-11-25-21(29-31)30-7-5-6-13(10-30)18-27-19-14-8-15(23)17(34-4)9-16(14)26-20(24)32(19)28-18/h8-9,11-13,33H,5-7,10H2,1-4H3,(H2,24,26)/t12?,13-/m1/s1.
What are the key properties of 3-[3-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-1,2,4-triazol-1-yl]-2-methylbutan-2-ol?
3-[3-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-1,2,4-triazol-1-yl]-2-methylbutan-2-ol has a molecular weight of 469.53 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]-1,2,4-triazol-1-yl]-2-methylbutan-2-ol is sourced from PubChem (CID 146651162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).