(7S,12S,13S)-16-fluoro-9-[[[(7R,12S,13S)-16-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,22-pentazahexacyclo[17.2.1.05,21.06,13.07,12.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-yl]amino]methyl]-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,10,22-pentazahexacyclo[17.2.1.05,21.06,13.07,12.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-amine

C46H44F2N16O2 — CID 155392366

IUPAC(7S,12S,13S)-16-fluoro-9-[[[(7R,12S,13S)-16-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,22-pentazahexacyclo[17.2.1.05,21.06,13.07,12.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-yl]amino]methyl]-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,10,22-pentazahexacyclo[17.2.1.05,21.06,13.07,12.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-amine
SMILESCNc1cc(F)c2c3c1[nH]c1nc(Oc4cnc(C)nc4)nc(c13)N1[C@@H](C2)[C@@H]2CNC(CNc3cc(F)c4c5c3[nH]c3nc(Oc6cnc(C)nc6)nc(c35)N3[C@H]5CNCC[C@H]5[C@@H]3C4)C[C@@H]21
InChIInChI=1S/C46H44F2N16O2/c1-18-51-12-21(13-52-18)65-45-59-41-37-35-25(27(47)9-29(49-3)39(35)57-41)8-33-26-16-55-20(6-31(26)63(33)43(37)61-45)11-56-30-10-28(48)24-7-32-23-4-5-50-17-34(23)64(32)44-38-36(24)40(30)58-42(38)60-46(62-44)66-22-14-53-19(2)54-15-22/h9-10,12-15,20,23,26,31-34,49-50,55-56H,4-8,11,16-17H2,1-3H3,(H,57,59,61)(H,58,60,62)/t20?,23-,26+,31-,32-,33-,34-/m0/s1
InChIKeyAZICRQNKAAPKGI-JNCRTFEFSA-N
MW890.96 g/mol
LogP5.56
Rot. Bonds8

About (7S,12S,13S)-16-fluoro-9-[[[(7R,12S,13S)-16-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,22-pentazahexacyclo[17.2.1.05,21.06,13.07,12.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-yl]amino]methyl]-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,10,22-pentazahexacyclo[17.2.1.05,21.06,13.07,12.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-amine

(7S,12S,13S)-16-fluoro-9-[[[(7R,12S,13S)-16-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,22-pentazahexacyclo[17.2.1.05,21.06,13.07,12.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-yl]amino]methyl]-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,10,22-pentazahexacyclo[17.2.1.05,21.06,13.07,12.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-amine (PubChem CID 155392366) has the molecular formula C46H44F2N16O2 and a molecular weight of 890.96 g/mol. Its IUPAC name is (7S,12S,13S)-16-fluoro-9-[[[(7R,12S,13S)-16-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,22-pentazahexacyclo[17.2.1.05,21.06,13.07,12.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-yl]amino]methyl]-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,10,22-pentazahexacyclo[17.2.1.05,21.06,13.07,12.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-amine.

Molecular Properties

Compound Name(7S,12S,13S)-16-fluoro-9-[[[(7R,12S,13S)-16-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,22-pentazahexacyclo[17.2.1.05,21.06,13.07,12.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-yl]amino]methyl]-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,10,22-pentazahexacyclo[17.2.1.05,21.06,13.07,12.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-amine
PubChem CID155392366
Molecular FormulaC46H44F2N16O2
Molecular Weight890.96 g/mol
Exact Mass890.38
IUPAC Name(7S,12S,13S)-16-fluoro-9-[[[(7R,12S,13S)-16-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,22-pentazahexacyclo[17.2.1.05,21.06,13.07,12.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-yl]amino]methyl]-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,10,22-pentazahexacyclo[17.2.1.05,21.06,13.07,12.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-amine
SMILESCNc1cc(F)c2c3c1[nH]c1nc(Oc4cnc(C)nc4)nc(c13)N1[C@@H](C2)[C@@H]2CNC(CNc3cc(F)c4c5c3[nH]c3nc(Oc6cnc(C)nc6)nc(c35)N3[C@H]5CNCC[C@H]5[C@@H]3C4)C[C@@H]21
InChIInChI=1S/C46H44F2N16O2/c1-18-51-12-21(13-52-18)65-45-59-41-37-35-25(27(47)9-29(49-3)39(35)57-41)8-33-26-16-55-20(6-31(26)63(33)43(37)61-45)11-56-30-10-28(48)24-7-32-23-4-5-50-17-34(23)64(32)44-38-36(24)40(30)58-42(38)60-46(62-44)66-22-14-53-19(2)54-15-22/h9-10,12-15,20,23,26,31-34,49-50,55-56H,4-8,11,16-17H2,1-3H3,(H,57,59,61)(H,58,60,62)/t20?,23-,26+,31-,32-,33-,34-/m0/s1
InChIKeyAZICRQNKAAPKGI-JNCRTFEFSA-N
XLogP5.56
TPSA207.76 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500890.96
LogP ≤ 55.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze (7S,12S,13S)-16-fluoro-9-[[[(7R,12S,13S)-16-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,22-pentazahexacyclo[17.2.1.05,21.06,13.07,12.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-yl]amino]methyl]-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,10,22-pentazahexacyclo[17.2.1.05,21.06,13.07,12.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,12S,13S)-16-fluoro-9-[[[(7R,12S,13S)-16-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,22-pentazahexacyclo[17.2.1.05,21.06,13.07,12.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-yl]amino]methyl]-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,10,22-pentazahexacyclo[17.2.1.05,21.06,13.07,12.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-amine?
The IUPAC name of (7S,12S,13S)-16-fluoro-9-[[[(7R,12S,13S)-16-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,22-pentazahexacyclo[17.2.1.05,21.06,13.07,12.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-yl]amino]methyl]-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,10,22-pentazahexacyclo[17.2.1.05,21.06,13.07,12.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-amine (CID 155392366) is (7S,12S,13S)-16-fluoro-9-[[[(7R,12S,13S)-16-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,22-pentazahexacyclo[17.2.1.05,21.06,13.07,12.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-yl]amino]methyl]-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,10,22-pentazahexacyclo[17.2.1.05,21.06,13.07,12.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-amine.
What is the SMILES notation for (7S,12S,13S)-16-fluoro-9-[[[(7R,12S,13S)-16-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,22-pentazahexacyclo[17.2.1.05,21.06,13.07,12.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-yl]amino]methyl]-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,10,22-pentazahexacyclo[17.2.1.05,21.06,13.07,12.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-amine?
The canonical SMILES for (7S,12S,13S)-16-fluoro-9-[[[(7R,12S,13S)-16-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,22-pentazahexacyclo[17.2.1.05,21.06,13.07,12.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-yl]amino]methyl]-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,10,22-pentazahexacyclo[17.2.1.05,21.06,13.07,12.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-amine is CNc1cc(F)c2c3c1[nH]c1nc(Oc4cnc(C)nc4)nc(c13)N1[C@@H](C2)[C@@H]2CNC(CNc3cc(F)c4c5c3[nH]c3nc(Oc6cnc(C)nc6)nc(c35)N3[C@H]5CNCC[C@H]5[C@@H]3C4)C[C@@H]21.
What is the InChIKey of (7S,12S,13S)-16-fluoro-9-[[[(7R,12S,13S)-16-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,22-pentazahexacyclo[17.2.1.05,21.06,13.07,12.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-yl]amino]methyl]-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,10,22-pentazahexacyclo[17.2.1.05,21.06,13.07,12.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-amine?
The InChIKey is AZICRQNKAAPKGI-JNCRTFEFSA-N. The full InChI is InChI=1S/C46H44F2N16O2/c1-18-51-12-21(13-52-18)65-45-59-41-37-35-25(27(47)9-29(49-3)39(35)57-41)8-33-26-16-55-20(6-31(26)63(33)43(37)61-45)11-56-30-10-28(48)24-7-32-23-4-5-50-17-34(23)64(32)44-38-36(24)40(30)58-42(38)60-46(62-44)66-22-14-53-19(2)54-15-22/h9-10,12-15,20,23,26,31-34,49-50,55-56H,4-8,11,16-17H2,1-3H3,(H,57,59,61)(H,58,60,62)/t20?,23-,26+,31-,32-,33-,34-/m0/s1.
What are the key properties of (7S,12S,13S)-16-fluoro-9-[[[(7R,12S,13S)-16-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,22-pentazahexacyclo[17.2.1.05,21.06,13.07,12.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-yl]amino]methyl]-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,10,22-pentazahexacyclo[17.2.1.05,21.06,13.07,12.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-amine?
(7S,12S,13S)-16-fluoro-9-[[[(7R,12S,13S)-16-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,22-pentazahexacyclo[17.2.1.05,21.06,13.07,12.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-yl]amino]methyl]-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,10,22-pentazahexacyclo[17.2.1.05,21.06,13.07,12.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-amine has a molecular weight of 890.96 g/mol, XLogP of 5.56, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,12S,13S)-16-fluoro-9-[[[(7R,12S,13S)-16-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,22-pentazahexacyclo[17.2.1.05,21.06,13.07,12.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-yl]amino]methyl]-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,10,22-pentazahexacyclo[17.2.1.05,21.06,13.07,12.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-amine is sourced from PubChem (CID 155392366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).