9-N-[8-[[[7-amino-11-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,8,17-pentazatetracyclo[12.2.1.05,16.010,15]heptadeca-1(16),2,4,7,10,12,14-heptaen-13-yl]amino]methyl]-15-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,12,21-pentazapentacyclo[16.2.1.05,20.06,10.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-yl]-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,12,21-tetrazapentacyclo[16.2.1.05,20.06,11.014,19]henicosa-1,3,5(20),6(11),7,9,14,16,18-nonaene-9,17-diamine

C62H51F3N24O3 — CID 123982203

About 9-N-[8-[[[7-amino-11-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,8,17-pentazatetracyclo[12.2.1.05,16.010,15]heptadeca-1(16),2,4,7,10,12,14-heptaen-13-yl]amino]methyl]-15-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,12,21-pentazapentacyclo[16.2.1.05,20.06,10.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-yl]-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,12,21-tetrazapentacyclo[16.2.1.05,20.06,11.014,19]henicosa-1,3,5(20),6(11),7,9,14,16,18-nonaene-9,17-diamine

9-N-[8-[[[7-amino-11-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,8,17-pentazatetracyclo[12.2.1.05,16.010,15]heptadeca-1(16),2,4,7,10,12,14-heptaen-13-yl]amino]methyl]-15-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,12,21-pentazapentacyclo[16.2.1.05,20.06,10.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-yl]-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,12,21-tetrazapentacyclo[16.2.1.05,20.06,11.014,19]henicosa-1,3,5(20),6(11),7,9,14,16,18-nonaene-9,17-diamine (PubChem CID 123982203) has the molecular formula C62H51F3N24O3 and a molecular weight of 1237.25 g/mol. Its IUPAC name is 9-N-[8-[[[7-amino-11-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,8,17-pentazatetracyclo[12.2.1.05,16.010,15]heptadeca-1(16),2,4,7,10,12,14-heptaen-13-yl]amino]methyl]-15-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,12,21-pentazapentacyclo[16.2.1.05,20.06,10.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-yl]-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,12,21-tetrazapentacyclo[16.2.1.05,20.06,11.014,19]henicosa-1,3,5(20),6(11),7,9,14,16,18-nonaene-9,17-diamine.

Molecular Properties

• Compound Name: 9-N-[8-[[[7-amino-11-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,8,17-pentazatetracyclo[12.2.1.05,16.010,15]heptadeca-1(16),2,4,7,10,12,14-heptaen-13-yl]amino]methyl]-15-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,12,21-pentazapentacyclo[16.2.1.05,20.06,10.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-yl]-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,12,21-tetrazapentacyclo[16.2.1.05,20.06,11.014,19]henicosa-1,3,5(20),6(11),7,9,14,16,18-nonaene-9,17-diamine
• PubChem CID: 123982203
• Molecular Formula: C62H51F3N24O3
• Molecular Weight: 1237.25 g/mol
• Exact Mass: 1236.45
• IUPAC Name: 9-N-[8-[[[7-amino-11-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,8,17-pentazatetracyclo[12.2.1.05,16.010,15]heptadeca-1(16),2,4,7,10,12,14-heptaen-13-yl]amino]methyl]-15-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,12,21-pentazapentacyclo[16.2.1.05,20.06,10.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-yl]-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,12,21-tetrazapentacyclo[16.2.1.05,20.06,11.014,19]henicosa-1,3,5(20),6(11),7,9,14,16,18-nonaene-9,17-diamine
• SMILES: CNc1cc(F)c2c3c1[nH]c1nc(Oc4cnc(C)nc4)nc(c13)-c1ccc(Nc3cc(F)c4c5c3[nH]c3nc(Oc6cnc(C)nc6)nc(c35)N3CC(CNc5cc(F)c6c7c5[nH]c5nc(Oc8cnc(C)nc8)nc(c57)N/C(N)=N\C6)CC3CNC4)cc1NC2
• InChI: InChI=1S/C62H51F3N24O3/c1-24-69-14-30(15-70-24)90-60-82-50-33-6-5-28(8-40(33)76-21-35-37(63)9-41(67-4)51-44(35)47(50)54(79-51)84-60)78-43-11-39(65)34-20-68-13-29-7-27(23-89(29)58-49-46(34)53(43)81-57(49)87-62(88-58)92-32-18-73-26(3)74-19-32)12-75-42-10-38(64)36-22-77-59(66)83-56-48-45(36)52(42)80-55(48)85-61(86-56)91-31-16-71-25(2)72-17-31/h5-6,8-11,14-19,27,29,67-68,75-76,78H,7,12-13,20-23H2,1-4H3,(H,79,82,84)(H,81,87,88)(H4,66,77,80,83,85,86)
• InChIKey: UAQGIUUYXSPKAH-UHFFFAOYSA-N
• XLogP: 10.08
• TPSA: 343.54 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1237.25
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 9-N-[8-[[[7-amino-11-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,8,17-pentazatetracyclo[12.2.1.05,16.010,15]heptadeca-1(16),2,4,7,10,12,14-heptaen-13-yl]amino]methyl]-15-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,12,21-pentazapentacyclo[16.2.1.05,20.06,10.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-yl]-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,12,21-tetrazapentacyclo[16.2.1.05,20.06,11.014,19]henicosa-1,3,5(20),6(11),7,9,14,16,18-nonaene-9,17-diamine?

The IUPAC name of 9-N-[8-[[[7-amino-11-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,8,17-pentazatetracyclo[12.2.1.05,16.010,15]heptadeca-1(16),2,4,7,10,12,14-heptaen-13-yl]amino]methyl]-15-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,12,21-pentazapentacyclo[16.2.1.05,20.06,10.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-yl]-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,12,21-tetrazapentacyclo[16.2.1.05,20.06,11.014,19]henicosa-1,3,5(20),6(11),7,9,14,16,18-nonaene-9,17-diamine (CID 123982203) is 9-N-[8-[[[7-amino-11-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,8,17-pentazatetracyclo[12.2.1.05,16.010,15]heptadeca-1(16),2,4,7,10,12,14-heptaen-13-yl]amino]methyl]-15-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,12,21-pentazapentacyclo[16.2.1.05,20.06,10.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-yl]-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,12,21-tetrazapentacyclo[16.2.1.05,20.06,11.014,19]henicosa-1,3,5(20),6(11),7,9,14,16,18-nonaene-9,17-diamine.

What is the SMILES notation for 9-N-[8-[[[7-amino-11-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,8,17-pentazatetracyclo[12.2.1.05,16.010,15]heptadeca-1(16),2,4,7,10,12,14-heptaen-13-yl]amino]methyl]-15-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,12,21-pentazapentacyclo[16.2.1.05,20.06,10.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-yl]-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,12,21-tetrazapentacyclo[16.2.1.05,20.06,11.014,19]henicosa-1,3,5(20),6(11),7,9,14,16,18-nonaene-9,17-diamine?

The canonical SMILES for 9-N-[8-[[[7-amino-11-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,8,17-pentazatetracyclo[12.2.1.05,16.010,15]heptadeca-1(16),2,4,7,10,12,14-heptaen-13-yl]amino]methyl]-15-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,12,21-pentazapentacyclo[16.2.1.05,20.06,10.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-yl]-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,12,21-tetrazapentacyclo[16.2.1.05,20.06,11.014,19]henicosa-1,3,5(20),6(11),7,9,14,16,18-nonaene-9,17-diamine is CNc1cc(F)c2c3c1[nH]c1nc(Oc4cnc(C)nc4)nc(c13)-c1ccc(Nc3cc(F)c4c5c3[nH]c3nc(Oc6cnc(C)nc6)nc(c35)N3CC(CNc5cc(F)c6c7c5[nH]c5nc(Oc8cnc(C)nc8)nc(c57)N/C(N)=N\C6)CC3CNC4)cc1NC2.

What is the InChIKey of 9-N-[8-[[[7-amino-11-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,8,17-pentazatetracyclo[12.2.1.05,16.010,15]heptadeca-1(16),2,4,7,10,12,14-heptaen-13-yl]amino]methyl]-15-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,12,21-pentazapentacyclo[16.2.1.05,20.06,10.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-yl]-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,12,21-tetrazapentacyclo[16.2.1.05,20.06,11.014,19]henicosa-1,3,5(20),6(11),7,9,14,16,18-nonaene-9,17-diamine?

The InChIKey is UAQGIUUYXSPKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H51F3N24O3/c1-24-69-14-30(15-70-24)90-60-82-50-33-6-5-28(8-40(33)76-21-35-37(63)9-41(67-4)51-44(35)47(50)54(79-51)84-60)78-43-11-39(65)34-20-68-13-29-7-27(23-89(29)58-49-46(34)53(43)81-57(49)87-62(88-58)92-32-18-73-26(3)74-19-32)12-75-42-10-38(64)36-22-77-59(66)83-56-48-45(36)52(42)80-55(48)85-61(86-56)91-31-16-71-25(2)72-17-31/h5-6,8-11,14-19,27,29,67-68,75-76,78H,7,12-13,20-23H2,1-4H3,(H,79,82,84)(H,81,87,88)(H4,66,77,80,83,85,86).

What are the key properties of 9-N-[8-[[[7-amino-11-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,8,17-pentazatetracyclo[12.2.1.05,16.010,15]heptadeca-1(16),2,4,7,10,12,14-heptaen-13-yl]amino]methyl]-15-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,12,21-pentazapentacyclo[16.2.1.05,20.06,10.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-yl]-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,12,21-tetrazapentacyclo[16.2.1.05,20.06,11.014,19]henicosa-1,3,5(20),6(11),7,9,14,16,18-nonaene-9,17-diamine?

9-N-[8-[[[7-amino-11-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,8,17-pentazatetracyclo[12.2.1.05,16.010,15]heptadeca-1(16),2,4,7,10,12,14-heptaen-13-yl]amino]methyl]-15-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,12,21-pentazapentacyclo[16.2.1.05,20.06,10.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-yl]-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,12,21-tetrazapentacyclo[16.2.1.05,20.06,11.014,19]henicosa-1,3,5(20),6(11),7,9,14,16,18-nonaene-9,17-diamine has a molecular weight of 1237.25 g/mol, XLogP of 10.08, 12 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 9-N-[8-[[[7-amino-11-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,8,17-pentazatetracyclo[12.2.1.05,16.010,15]heptadeca-1(16),2,4,7,10,12,14-heptaen-13-yl]amino]methyl]-15-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,12,21-pentazapentacyclo[16.2.1.05,20.06,10.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-yl]-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,12,21-tetrazapentacyclo[16.2.1.05,20.06,11.014,19]henicosa-1,3,5(20),6(11),7,9,14,16,18-nonaene-9,17-diamine is sourced from PubChem (CID 123982203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).