bis(3-[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]-3-methylbutan-2-ol);3-[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]-3-methylbutan-2-one;3-(4-bromopyrazol-1-yl)-3-methylbutan-2-one;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[(3R)-piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

C101H123BrF4N32O10 — CID 165031550

About bis(3-[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]-3-methylbutan-2-ol);3-[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]-3-methylbutan-2-one;3-(4-bromopyrazol-1-yl)-3-methylbutan-2-one;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[(3R)-piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

bis(3-[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]-3-methylbutan-2-ol);3-[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]-3-methylbutan-2-one;3-(4-bromopyrazol-1-yl)-3-methylbutan-2-one;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[(3R)-piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (PubChem CID 165031550) has the molecular formula C101H123BrF4N32O10 and a molecular weight of 2101.20 g/mol. Its IUPAC name is bis(3-[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]-3-methylbutan-2-ol);3-[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]-3-methylbutan-2-one;3-(4-bromopyrazol-1-yl)-3-methylbutan-2-one;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[(3R)-piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

Molecular Properties

• Compound Name: bis(3-[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]-3-methylbutan-2-ol);3-[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]-3-methylbutan-2-one;3-(4-bromopyrazol-1-yl)-3-methylbutan-2-one;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[(3R)-piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
• PubChem CID: 165031550
• Molecular Formula: C101H123BrF4N32O10
• Molecular Weight: 2101.20 g/mol
• Exact Mass: 2098.92
• IUPAC Name: bis(3-[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]-3-methylbutan-2-ol);3-[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]-3-methylbutan-2-one;3-(4-bromopyrazol-1-yl)-3-methylbutan-2-one;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[(3R)-piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
• SMILES: CC(=O)C(C)(C)n1cc(Br)cn1.COc1cc2nc(N)n3nc([C@@H]4CCCN(c5cnn(C(C)(C)C(C)=O)c5)C4)nc3c2cc1F.COc1cc2nc(N)n3nc([C@@H]4CCCN(c5cnn(C(C)(C)C(C)O)c5)C4)nc3c2cc1F.COc1cc2nc(N)n3nc([C@@H]4CCCN(c5cnn(C(C)(C)C(C)O)c5)C4)nc3c2cc1F.COc1ccc(CNc2nc3cc(OC)c(F)cc3c3nc([C@@H]4CCCNC4)nn23)c(OC)c1
• InChI: InChI=1S/C24H27FN6O3.2C23H29FN8O2.C23H27FN8O2.C8H11BrN2O/c1-32-16-7-6-14(20(9-16)33-2)13-27-24-28-19-11-21(34-3)18(25)10-17(19)23-29-22(30-31(23)24)15-5-4-8-26-12-15;3*1-13(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;1-6(12)8(2,3)11-5-7(9)4-10-11/h6-7,9-11,15,26H,4-5,8,12-13H2,1-3H3,(H,27,28);2*8-10,12-14,33H,5-7,11H2,1-4H3,(H2,25,27);8-10,12,14H,5-7,11H2,1-4H3,(H2,25,27);4-5H,1-3H3/t15-;2*13?,14-;14-;/m1111./s1
• InChIKey: MSRNIDGUEZTMFX-ZYRWYAOZSA-N
• XLogP: 13.81
• TPSA: 485.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 42
• Rotatable Bonds: 24
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2101.20
LogP ≤ 5	13.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	42

Frequently Asked Questions

What is the IUPAC name of bis(3-[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]-3-methylbutan-2-ol);3-[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]-3-methylbutan-2-one;3-(4-bromopyrazol-1-yl)-3-methylbutan-2-one;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[(3R)-piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?

The IUPAC name of bis(3-[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]-3-methylbutan-2-ol);3-[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]-3-methylbutan-2-one;3-(4-bromopyrazol-1-yl)-3-methylbutan-2-one;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[(3R)-piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (CID 165031550) is bis(3-[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]-3-methylbutan-2-ol);3-[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]-3-methylbutan-2-one;3-(4-bromopyrazol-1-yl)-3-methylbutan-2-one;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[(3R)-piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

What is the SMILES notation for bis(3-[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]-3-methylbutan-2-ol);3-[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]-3-methylbutan-2-one;3-(4-bromopyrazol-1-yl)-3-methylbutan-2-one;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[(3R)-piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?

The canonical SMILES for bis(3-[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]-3-methylbutan-2-ol);3-[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]-3-methylbutan-2-one;3-(4-bromopyrazol-1-yl)-3-methylbutan-2-one;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[(3R)-piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is CC(=O)C(C)(C)n1cc(Br)cn1.COc1cc2nc(N)n3nc([C@@H]4CCCN(c5cnn(C(C)(C)C(C)=O)c5)C4)nc3c2cc1F.COc1cc2nc(N)n3nc([C@@H]4CCCN(c5cnn(C(C)(C)C(C)O)c5)C4)nc3c2cc1F.COc1cc2nc(N)n3nc([C@@H]4CCCN(c5cnn(C(C)(C)C(C)O)c5)C4)nc3c2cc1F.COc1ccc(CNc2nc3cc(OC)c(F)cc3c3nc([C@@H]4CCCNC4)nn23)c(OC)c1.

What is the InChIKey of bis(3-[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]-3-methylbutan-2-ol);3-[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]-3-methylbutan-2-one;3-(4-bromopyrazol-1-yl)-3-methylbutan-2-one;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[(3R)-piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?

The InChIKey is MSRNIDGUEZTMFX-ZYRWYAOZSA-N. The full InChI is InChI=1S/C24H27FN6O3.2C23H29FN8O2.C23H27FN8O2.C8H11BrN2O/c1-32-16-7-6-14(20(9-16)33-2)13-27-24-28-19-11-21(34-3)18(25)10-17(19)23-29-22(30-31(23)24)15-5-4-8-26-12-15;3*1-13(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;1-6(12)8(2,3)11-5-7(9)4-10-11/h6-7,9-11,15,26H,4-5,8,12-13H2,1-3H3,(H,27,28);2*8-10,12-14,33H,5-7,11H2,1-4H3,(H2,25,27);8-10,12,14H,5-7,11H2,1-4H3,(H2,25,27);4-5H,1-3H3/t15-;2*13?,14-;14-;/m1111./s1.

What are the key properties of bis(3-[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]-3-methylbutan-2-ol);3-[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]-3-methylbutan-2-one;3-(4-bromopyrazol-1-yl)-3-methylbutan-2-one;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[(3R)-piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?

bis(3-[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]-3-methylbutan-2-ol);3-[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]-3-methylbutan-2-one;3-(4-bromopyrazol-1-yl)-3-methylbutan-2-one;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[(3R)-piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine has a molecular weight of 2101.20 g/mol, XLogP of 13.81, 24 rotatable bonds, 7 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-[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]-3-methylbutan-2-ol);3-[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]-3-methylbutan-2-one;3-(4-bromopyrazol-1-yl)-3-methylbutan-2-one;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[(3R)-piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is sourced from PubChem (CID 165031550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).