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

C23H29FN8O2 — CID 164607515

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

3-[4-[(3S)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]-3-methylbutan-2-ol (PubChem CID 164607515) has the molecular formula C23H29FN8O2 and a molecular weight of 468.54 g/mol. Its IUPAC name is 3-[4-[(3S)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]-3-methylbutan-2-ol.

Molecular Properties

• Compound Name: 3-[4-[(3S)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]-3-methylbutan-2-ol
• PubChem CID: 164607515
• Molecular Formula: C23H29FN8O2
• Molecular Weight: 468.54 g/mol
• Exact Mass: 468.24
• IUPAC Name: 3-[4-[(3S)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]-3-methylbutan-2-ol
• SMILES: COc1cc2nc(N)n3nc([C@H]4CCCN(c5cnn(C(C)(C)C(C)O)c5)C4)nc3c2cc1F
• InChI: InChI=1S/C23H29FN8O2/c1-13(33)23(2,3)31-12-15(10-26-31)30-7-5-6-14(11-30)20-28-21-16-8-17(24)19(34-4)9-18(16)27-22(25)32(21)29-20/h8-10,12-14,33H,5-7,11H2,1-4H3,(H2,25,27)/t13?,14-/m0/s1
• InChIKey: ZLTCXFCFDWVXOH-KZUDCZAMSA-N
• XLogP: 2.70
• TPSA: 119.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.54
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3S)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]-3-methylbutan-2-ol?

The IUPAC name of 3-[4-[(3S)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]-3-methylbutan-2-ol (CID 164607515) is 3-[4-[(3S)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]-3-methylbutan-2-ol.

What is the SMILES notation for 3-[4-[(3S)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]-3-methylbutan-2-ol?

The canonical SMILES for 3-[4-[(3S)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]-3-methylbutan-2-ol is COc1cc2nc(N)n3nc([C@H]4CCCN(c5cnn(C(C)(C)C(C)O)c5)C4)nc3c2cc1F.

What is the InChIKey of 3-[4-[(3S)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]-3-methylbutan-2-ol?

The InChIKey is ZLTCXFCFDWVXOH-KZUDCZAMSA-N. The full InChI is InChI=1S/C23H29FN8O2/c1-13(33)23(2,3)31-12-15(10-26-31)30-7-5-6-14(11-30)20-28-21-16-8-17(24)19(34-4)9-18(16)27-22(25)32(21)29-20/h8-10,12-14,33H,5-7,11H2,1-4H3,(H2,25,27)/t13?,14-/m0/s1.

What are the key properties of 3-[4-[(3S)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]-3-methylbutan-2-ol?

3-[4-[(3S)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]-3-methylbutan-2-ol has a molecular weight of 468.54 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3S)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]-3-methylbutan-2-ol is sourced from PubChem (CID 164607515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).