4-bromo-1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazole;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[6-methyl-1-[1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-(6-methylpiperidin-3-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;methane

C78H103BrF2N16O10 — CID 157233053

About 4-bromo-1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazole;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[6-methyl-1-[1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-(6-methylpiperidin-3-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;methane

4-bromo-1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazole;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[6-methyl-1-[1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-(6-methylpiperidin-3-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;methane (PubChem CID 157233053) has the molecular formula C78H103BrF2N16O10 and a molecular weight of 1542.68 g/mol. Its IUPAC name is 4-bromo-1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazole;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[6-methyl-1-[1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-(6-methylpiperidin-3-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;methane.

Molecular Properties

• Compound Name: 4-bromo-1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazole;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[6-methyl-1-[1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-(6-methylpiperidin-3-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;methane
• PubChem CID: 157233053
• Molecular Formula: C78H103BrF2N16O10
• Molecular Weight: 1542.68 g/mol
• Exact Mass: 1540.72
• IUPAC Name: 4-bromo-1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazole;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[6-methyl-1-[1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-(6-methylpiperidin-3-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;methane
• SMILES: Brc1cnn(CC2(OC3CCCCO3)CCC2)c1.C.C.COc1ccc(CNc2nc3cc(OC)c(F)cc3c3nc(C4CCC(C)N(c5cnn(CC6(OC7CCCCO7)CCC6)c5)C4)nn23)c(OC)c1.COc1ccc(CNc2nc3cc(OC)c(F)cc3c3nc(C4CCC(C)NC4)nn23)c(OC)c1
• InChI: InChI=1S/C38H47FN8O5.C25H29FN6O3.C13H19BrN2O2.2CH4/c1-24-9-10-26(21-46(24)27-20-41-45(22-27)23-38(13-7-14-38)52-34-8-5-6-15-51-34)35-43-36-29-17-30(39)33(50-4)18-31(29)42-37(47(36)44-35)40-19-25-11-12-28(48-2)16-32(25)49-3;1-14-5-6-16(13-27-14)23-30-24-18-10-19(26)22(35-4)11-20(18)29-25(32(24)31-23)28-12-15-7-8-17(33-2)9-21(15)34-3;14-11-8-15-16(9-11)10-13(5-3-6-13)18-12-4-1-2-7-17-12;;/h11-12,16-18,20,22,24,26,34H,5-10,13-15,19,21,23H2,1-4H3,(H,40,42);7-11,14,16,27H,5-6,12-13H2,1-4H3,(H,28,29);8-9,12H,1-7,10H2;2*1H4
• InChIKey: AUHZTULXNUKGNV-UHFFFAOYSA-N
• XLogP: 14.78
• TPSA: 253.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1542.68
LogP ≤ 5	14.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazole;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[6-methyl-1-[1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-(6-methylpiperidin-3-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;methane?

The IUPAC name of 4-bromo-1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazole;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[6-methyl-1-[1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-(6-methylpiperidin-3-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;methane (CID 157233053) is 4-bromo-1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazole;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[6-methyl-1-[1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-(6-methylpiperidin-3-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;methane.

What is the SMILES notation for 4-bromo-1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazole;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[6-methyl-1-[1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-(6-methylpiperidin-3-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;methane?

The canonical SMILES for 4-bromo-1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazole;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[6-methyl-1-[1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-(6-methylpiperidin-3-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;methane is Brc1cnn(CC2(OC3CCCCO3)CCC2)c1.C.C.COc1ccc(CNc2nc3cc(OC)c(F)cc3c3nc(C4CCC(C)N(c5cnn(CC6(OC7CCCCO7)CCC6)c5)C4)nn23)c(OC)c1.COc1ccc(CNc2nc3cc(OC)c(F)cc3c3nc(C4CCC(C)NC4)nn23)c(OC)c1.

What is the InChIKey of 4-bromo-1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazole;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[6-methyl-1-[1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-(6-methylpiperidin-3-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;methane?

The InChIKey is AUHZTULXNUKGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47FN8O5.C25H29FN6O3.C13H19BrN2O2.2CH4/c1-24-9-10-26(21-46(24)27-20-41-45(22-27)23-38(13-7-14-38)52-34-8-5-6-15-51-34)35-43-36-29-17-30(39)33(50-4)18-31(29)42-37(47(36)44-35)40-19-25-11-12-28(48-2)16-32(25)49-3;1-14-5-6-16(13-27-14)23-30-24-18-10-19(26)22(35-4)11-20(18)29-25(32(24)31-23)28-12-15-7-8-17(33-2)9-21(15)34-3;14-11-8-15-16(9-11)10-13(5-3-6-13)18-12-4-1-2-7-17-12;;/h11-12,16-18,20,22,24,26,34H,5-10,13-15,19,21,23H2,1-4H3,(H,40,42);7-11,14,16,27H,5-6,12-13H2,1-4H3,(H,28,29);8-9,12H,1-7,10H2;2*1H4.

What are the key properties of 4-bromo-1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazole;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[6-methyl-1-[1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-(6-methylpiperidin-3-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;methane?

4-bromo-1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazole;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[6-methyl-1-[1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-(6-methylpiperidin-3-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;methane has a molecular weight of 1542.68 g/mol, XLogP of 14.78, 23 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazole;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-[6-methyl-1-[1-[[1-(oxan-2-yloxy)cyclobutyl]methyl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;N-[(2,4-dimethoxyphenyl)methyl]-9-fluoro-8-methoxy-2-(6-methylpiperidin-3-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;methane is sourced from PubChem (CID 157233053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).