5-[4-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]pentan-2-one;5-[4-[(3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]piperidin-1-yl]pyrazol-1-yl]pentan-2-one

C55H64F2N16O6 — CID 162140130

About 5-[4-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]pentan-2-one;5-[4-[(3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]piperidin-1-yl]pyrazol-1-yl]pentan-2-one

5-[4-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]pentan-2-one;5-[4-[(3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]piperidin-1-yl]pyrazol-1-yl]pentan-2-one (PubChem CID 162140130) has the molecular formula C55H64F2N16O6 and a molecular weight of 1083.22 g/mol. Its IUPAC name is 5-[4-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]pentan-2-one;5-[4-[(3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]piperidin-1-yl]pyrazol-1-yl]pentan-2-one.

Molecular Properties

• Compound Name: 5-[4-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]pentan-2-one;5-[4-[(3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]piperidin-1-yl]pyrazol-1-yl]pentan-2-one
• PubChem CID: 162140130
• Molecular Formula: C55H64F2N16O6
• Molecular Weight: 1083.22 g/mol
• Exact Mass: 1082.52
• IUPAC Name: 5-[4-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]pentan-2-one;5-[4-[(3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]piperidin-1-yl]pyrazol-1-yl]pentan-2-one
• SMILES: COc1cc2nc(N)n3nc([C@@H]4CCCN(c5cnn(CCCC(C)=O)c5)C4)nc3c2cc1F.COc1ccc(CNc2nc3cc(OC)c(F)cc3c3nc([C@@H]4CCCN(c5cnn(CCCC(C)=O)c5)C4)nn23)c(OC)c1
• InChI: InChI=1S/C32H37FN8O4.C23H27FN8O2/c1-20(42)7-5-12-40-19-23(17-35-40)39-11-6-8-22(18-39)30-37-31-25-14-26(33)29(45-4)15-27(25)36-32(41(31)38-30)34-16-21-9-10-24(43-2)13-28(21)44-3;1-14(33)5-3-8-31-13-16(11-26-31)30-7-4-6-15(12-30)21-28-22-17-9-18(24)20(34-2)10-19(17)27-23(25)32(22)29-21/h9-10,13-15,17,19,22H,5-8,11-12,16,18H2,1-4H3,(H,34,36);9-11,13,15H,3-8,12H2,1-2H3,(H2,25,27)/t22-;15-/m11/s1
• InChIKey: ZJUWVZJIHFAAOV-RXHKLQOTSA-N
• XLogP: 7.96
• TPSA: 237.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.22
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]pentan-2-one;5-[4-[(3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]piperidin-1-yl]pyrazol-1-yl]pentan-2-one?

The IUPAC name of 5-[4-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]pentan-2-one;5-[4-[(3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]piperidin-1-yl]pyrazol-1-yl]pentan-2-one (CID 162140130) is 5-[4-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]pentan-2-one;5-[4-[(3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]piperidin-1-yl]pyrazol-1-yl]pentan-2-one.

What is the SMILES notation for 5-[4-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]pentan-2-one;5-[4-[(3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]piperidin-1-yl]pyrazol-1-yl]pentan-2-one?

The canonical SMILES for 5-[4-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]pentan-2-one;5-[4-[(3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]piperidin-1-yl]pyrazol-1-yl]pentan-2-one is COc1cc2nc(N)n3nc([C@@H]4CCCN(c5cnn(CCCC(C)=O)c5)C4)nc3c2cc1F.COc1ccc(CNc2nc3cc(OC)c(F)cc3c3nc([C@@H]4CCCN(c5cnn(CCCC(C)=O)c5)C4)nn23)c(OC)c1.

What is the InChIKey of 5-[4-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]pentan-2-one;5-[4-[(3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]piperidin-1-yl]pyrazol-1-yl]pentan-2-one?

The InChIKey is ZJUWVZJIHFAAOV-RXHKLQOTSA-N. The full InChI is InChI=1S/C32H37FN8O4.C23H27FN8O2/c1-20(42)7-5-12-40-19-23(17-35-40)39-11-6-8-22(18-39)30-37-31-25-14-26(33)29(45-4)15-27(25)36-32(41(31)38-30)34-16-21-9-10-24(43-2)13-28(21)44-3;1-14(33)5-3-8-31-13-16(11-26-31)30-7-4-6-15(12-30)21-28-22-17-9-18(24)20(34-2)10-19(17)27-23(25)32(22)29-21/h9-10,13-15,17,19,22H,5-8,11-12,16,18H2,1-4H3,(H,34,36);9-11,13,15H,3-8,12H2,1-2H3,(H2,25,27)/t22-;15-/m11/s1.

What are the key properties of 5-[4-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]pentan-2-one;5-[4-[(3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]piperidin-1-yl]pyrazol-1-yl]pentan-2-one?

5-[4-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]pentan-2-one;5-[4-[(3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]piperidin-1-yl]pyrazol-1-yl]pentan-2-one has a molecular weight of 1083.22 g/mol, XLogP of 7.96, 19 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]pentan-2-one;5-[4-[(3R)-3-[5-[(2,4-dimethoxyphenyl)methylamino]-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]piperidin-1-yl]pyrazol-1-yl]pentan-2-one is sourced from PubChem (CID 162140130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).