3-[4-[(3R)-3-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]butan-2-ol

C22H27FN8O2 — CID 146650502

IUPAC3-[4-[(3R)-3-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]butan-2-ol
SMILESCOc1cc(F)cc2c1nc(N)n1nc([C@@H]3CCCN(c4cnn(C(C)C(C)O)c4)C3)nc21
InChIInChI=1S/C22H27FN8O2/c1-12(13(2)32)30-11-16(9-25-30)29-6-4-5-14(10-29)20-27-21-17-7-15(23)8-18(33-3)19(17)26-22(24)31(21)28-20/h7-9,11-14,32H,4-6,10H2,1-3H3,(H2,24,26)/t12?,13?,14-/m1/s1
InChIKeyKXQJKYKALIPNNM-JXQTWKCFSA-N
MW454.51 g/mol
LogP2.53
Rot. Bonds5

About 3-[4-[(3R)-3-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]butan-2-ol

3-[4-[(3R)-3-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]butan-2-ol (PubChem CID 146650502) has the molecular formula C22H27FN8O2 and a molecular weight of 454.51 g/mol. Its IUPAC name is 3-[4-[(3R)-3-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]butan-2-ol.

Molecular Properties

Compound Name3-[4-[(3R)-3-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]butan-2-ol
PubChem CID146650502
Molecular FormulaC22H27FN8O2
Molecular Weight454.51 g/mol
Exact Mass454.22
IUPAC Name3-[4-[(3R)-3-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]butan-2-ol
SMILESCOc1cc(F)cc2c1nc(N)n1nc([C@@H]3CCCN(c4cnn(C(C)C(C)O)c4)C3)nc21
InChIInChI=1S/C22H27FN8O2/c1-12(13(2)32)30-11-16(9-25-30)29-6-4-5-14(10-29)20-27-21-17-7-15(23)8-18(33-3)19(17)26-22(24)31(21)28-20/h7-9,11-14,32H,4-6,10H2,1-3H3,(H2,24,26)/t12?,13?,14-/m1/s1
InChIKeyKXQJKYKALIPNNM-JXQTWKCFSA-N
XLogP2.53
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3R)-3-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]butan-2-ol?
The IUPAC name of 3-[4-[(3R)-3-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]butan-2-ol (CID 146650502) is 3-[4-[(3R)-3-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]butan-2-ol.
What is the SMILES notation for 3-[4-[(3R)-3-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]butan-2-ol?
The canonical SMILES for 3-[4-[(3R)-3-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]butan-2-ol is COc1cc(F)cc2c1nc(N)n1nc([C@@H]3CCCN(c4cnn(C(C)C(C)O)c4)C3)nc21.
What is the InChIKey of 3-[4-[(3R)-3-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]butan-2-ol?
The InChIKey is KXQJKYKALIPNNM-JXQTWKCFSA-N. The full InChI is InChI=1S/C22H27FN8O2/c1-12(13(2)32)30-11-16(9-25-30)29-6-4-5-14(10-29)20-27-21-17-7-15(23)8-18(33-3)19(17)26-22(24)31(21)28-20/h7-9,11-14,32H,4-6,10H2,1-3H3,(H2,24,26)/t12?,13?,14-/m1/s1.
What are the key properties of 3-[4-[(3R)-3-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]butan-2-ol?
3-[4-[(3R)-3-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]butan-2-ol has a molecular weight of 454.51 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3R)-3-(5-amino-9-fluoro-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]butan-2-ol is sourced from PubChem (CID 146650502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).