(7S,10R,11R)-9-[[[(7S,9S,11S,12S)-9-amino-15-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-yl]amino]methyl]-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaene-10,17-diamine

C46H44F2N16O2 — CID 155392410

About (7S,10R,11R)-9-[[[(7S,9S,11S,12S)-9-amino-15-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-yl]amino]methyl]-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaene-10,17-diamine

(7S,10R,11R)-9-[[[(7S,9S,11S,12S)-9-amino-15-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-yl]amino]methyl]-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaene-10,17-diamine (PubChem CID 155392410) has the molecular formula C46H44F2N16O2 and a molecular weight of 890.96 g/mol. Its IUPAC name is (7S,10R,11R)-9-[[[(7S,9S,11S,12S)-9-amino-15-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-yl]amino]methyl]-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaene-10,17-diamine.

Molecular Properties

• Compound Name: (7S,10R,11R)-9-[[[(7S,9S,11S,12S)-9-amino-15-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-yl]amino]methyl]-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaene-10,17-diamine
• PubChem CID: 155392410
• Molecular Formula: C46H44F2N16O2
• Molecular Weight: 890.96 g/mol
• Exact Mass: 890.38
• IUPAC Name: (7S,10R,11R)-9-[[[(7S,9S,11S,12S)-9-amino-15-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-yl]amino]methyl]-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaene-10,17-diamine
• SMILES: CNc1cc(F)c2c3c1[nH]c1nc(Oc4cnc(C)nc4)nc(c13)N1C(C2)[C@@H]2[C@H](N)C(CNc3cc(F)c4c5c3[nH]c3nc(Oc6cnc(C)nc6)nc(c35)N3[C@@H](C4)[C@@H]4C[C@H](N)C[C@@H]43)C[C@@H]21
• InChI: InChI=1S/C46H44F2N16O2/c1-16-52-12-20(13-53-16)65-45-60-42-37-34-22(7-30-24-5-19(49)6-29(24)63(30)43(37)61-45)26(48)10-28(40(34)58-42)56-11-18-4-31-35(38(18)50)32-8-23-25(47)9-27(51-3)39-33(23)36-41(57-39)59-46(62-44(36)64(31)32)66-21-14-54-17(2)55-15-21/h9-10,12-15,18-19,24,29-32,35,38,51,56H,4-8,11,49-50H2,1-3H3,(H,57,59,62)(H,58,60,61)/t18?,19-,24+,29-,30-,31-,32?,35+,38+/m0/s1
• InChIKey: JLNQEORDRGHDHD-FVMLECIQSA-N
• XLogP: 5.68
• TPSA: 235.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	890.96
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (7S,10R,11R)-9-[[[(7S,9S,11S,12S)-9-amino-15-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-yl]amino]methyl]-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaene-10,17-diamine?

The IUPAC name of (7S,10R,11R)-9-[[[(7S,9S,11S,12S)-9-amino-15-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-yl]amino]methyl]-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaene-10,17-diamine (CID 155392410) is (7S,10R,11R)-9-[[[(7S,9S,11S,12S)-9-amino-15-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-yl]amino]methyl]-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaene-10,17-diamine.

What is the SMILES notation for (7S,10R,11R)-9-[[[(7S,9S,11S,12S)-9-amino-15-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-yl]amino]methyl]-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaene-10,17-diamine?

The canonical SMILES for (7S,10R,11R)-9-[[[(7S,9S,11S,12S)-9-amino-15-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-yl]amino]methyl]-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaene-10,17-diamine is CNc1cc(F)c2c3c1[nH]c1nc(Oc4cnc(C)nc4)nc(c13)N1C(C2)[C@@H]2[C@H](N)C(CNc3cc(F)c4c5c3[nH]c3nc(Oc6cnc(C)nc6)nc(c35)N3[C@@H](C4)[C@@H]4C[C@H](N)C[C@@H]43)C[C@@H]21.

What is the InChIKey of (7S,10R,11R)-9-[[[(7S,9S,11S,12S)-9-amino-15-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-yl]amino]methyl]-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaene-10,17-diamine?

The InChIKey is JLNQEORDRGHDHD-FVMLECIQSA-N. The full InChI is InChI=1S/C46H44F2N16O2/c1-16-52-12-20(13-53-16)65-45-60-42-37-34-22(7-30-24-5-19(49)6-29(24)63(30)43(37)61-45)26(48)10-28(40(34)58-42)56-11-18-4-31-35(38(18)50)32-8-23-25(47)9-27(51-3)39-33(23)36-41(57-39)59-46(62-44(36)64(31)32)66-21-14-54-17(2)55-15-21/h9-10,12-15,18-19,24,29-32,35,38,51,56H,4-8,11,49-50H2,1-3H3,(H,57,59,62)(H,58,60,61)/t18?,19-,24+,29-,30-,31-,32?,35+,38+/m0/s1.

What are the key properties of (7S,10R,11R)-9-[[[(7S,9S,11S,12S)-9-amino-15-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-yl]amino]methyl]-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaene-10,17-diamine?

(7S,10R,11R)-9-[[[(7S,9S,11S,12S)-9-amino-15-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-yl]amino]methyl]-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaene-10,17-diamine has a molecular weight of 890.96 g/mol, XLogP of 5.68, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,10R,11R)-9-[[[(7S,9S,11S,12S)-9-amino-15-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-yl]amino]methyl]-15-fluoro-17-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,21-tetrazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaene-10,17-diamine is sourced from PubChem (CID 155392410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).