(7R,11S,12S)-15-fluoro-N-[[(7S,11S,12S)-15-fluoro-17-(methylamino)-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,10,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-8-yl]methyl]-8-[[[(7R,11S,12S)-15-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,8,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-yl]amino]methyl]-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-amine

C66H59F3N24O3 — CID 155392409

IUPAC(7R,11S,12S)-15-fluoro-N-[[(7S,11S,12S)-15-fluoro-17-(methylamino)-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,10,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-8-yl]methyl]-8-[[[(7R,11S,12S)-15-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,8,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-yl]amino]methyl]-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-amine
SMILESCNc1cc(F)c2c3c1[nH]c1nc(Oc4cnc(C)nc4)nc(c13)N1[C@@H](C2)[C@@H]2NCC(CNc3cc(F)c4c5c3[nH]c3nc(Oc6cnc(C)nc6)nc(c35)N3[C@@H](C4)[C@@H]4CNC(CNc5cc(F)c6c7c5[nH]c5nc(Oc8cnc(C)nc8)nc(c57)N5[C@@H](C6)[C@@H]6CCN[C@@H]65)[C@@H]43)[C@@H]21
InChIInChI=1S/C66H59F3N24O3/c1-23-72-15-27(16-73-23)94-64-86-58-49-46-32(36(68)11-39(52(46)83-58)78-13-26-14-81-54-44-9-33-35(67)10-38(70-4)51-45(33)48-57(82-51)85-65(89-62(48)92(44)55(26)54)95-28-17-74-24(2)75-18-28)8-43-34-21-79-41(56(34)91(43)61(49)88-64)22-80-40-12-37(69)31-7-42-30-5-6-71-60(30)93(42)63-50-47(31)53(40)84-59(50)87-66(90-63)96-29-19-76-25(3)77-20-29/h10-12,15-20,26,30,34,41-44,54-56,60,70-71,78-81H,5-9,13-14,21-22H2,1-4H3,(H,82,85,89)(H,83,86,88)(H,84,87,90)/t26?,30-,34-,41?,42-,43-,44-,54-,55-,56+,60+/m0/s1
InChIKeyPWTFNIUJRBWQFG-DTEUZAJOSA-N
MW1293.36 g/mol
LogP7.40
Rot. Bonds13

About (7R,11S,12S)-15-fluoro-N-[[(7S,11S,12S)-15-fluoro-17-(methylamino)-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,10,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-8-yl]methyl]-8-[[[(7R,11S,12S)-15-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,8,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-yl]amino]methyl]-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-amine

(7R,11S,12S)-15-fluoro-N-[[(7S,11S,12S)-15-fluoro-17-(methylamino)-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,10,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-8-yl]methyl]-8-[[[(7R,11S,12S)-15-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,8,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-yl]amino]methyl]-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-amine (PubChem CID 155392409) has the molecular formula C66H59F3N24O3 and a molecular weight of 1293.36 g/mol. Its IUPAC name is (7R,11S,12S)-15-fluoro-N-[[(7S,11S,12S)-15-fluoro-17-(methylamino)-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,10,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-8-yl]methyl]-8-[[[(7R,11S,12S)-15-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,8,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-yl]amino]methyl]-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-amine.

Molecular Properties

Compound Name(7R,11S,12S)-15-fluoro-N-[[(7S,11S,12S)-15-fluoro-17-(methylamino)-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,10,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-8-yl]methyl]-8-[[[(7R,11S,12S)-15-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,8,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-yl]amino]methyl]-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-amine
PubChem CID155392409
Molecular FormulaC66H59F3N24O3
Molecular Weight1293.36 g/mol
Exact Mass1292.52
IUPAC Name(7R,11S,12S)-15-fluoro-N-[[(7S,11S,12S)-15-fluoro-17-(methylamino)-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,10,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-8-yl]methyl]-8-[[[(7R,11S,12S)-15-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,8,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-yl]amino]methyl]-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-amine
SMILESCNc1cc(F)c2c3c1[nH]c1nc(Oc4cnc(C)nc4)nc(c13)N1[C@@H](C2)[C@@H]2NCC(CNc3cc(F)c4c5c3[nH]c3nc(Oc6cnc(C)nc6)nc(c35)N3[C@@H](C4)[C@@H]4CNC(CNc5cc(F)c6c7c5[nH]c5nc(Oc8cnc(C)nc8)nc(c57)N5[C@@H](C6)[C@@H]6CCN[C@@H]65)[C@@H]43)[C@@H]21
InChIInChI=1S/C66H59F3N24O3/c1-23-72-15-27(16-73-23)94-64-86-58-49-46-32(36(68)11-39(52(46)83-58)78-13-26-14-81-54-44-9-33-35(67)10-38(70-4)51-45(33)48-57(82-51)85-65(89-62(48)92(44)55(26)54)95-28-17-74-24(2)75-18-28)8-43-34-21-79-41(56(34)91(43)61(49)88-64)22-80-40-12-37(69)31-7-42-30-5-6-71-60(30)93(42)63-50-47(31)53(40)84-59(50)87-66(90-63)96-29-19-76-25(3)77-20-29/h10-12,15-20,26,30,34,41-44,54-56,60,70-71,78-81H,5-9,13-14,21-22H2,1-4H3,(H,82,85,89)(H,83,86,88)(H,84,87,90)/t26?,30-,34-,41?,42-,43-,44-,54-,55-,56+,60+/m0/s1
InChIKeyPWTFNIUJRBWQFG-DTEUZAJOSA-N
XLogP7.40
TPSA311.64 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds13
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001293.36
LogP ≤ 57.40
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

Analyze (7R,11S,12S)-15-fluoro-N-[[(7S,11S,12S)-15-fluoro-17-(methylamino)-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,10,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-8-yl]methyl]-8-[[[(7R,11S,12S)-15-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,8,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-yl]amino]methyl]-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,11S,12S)-15-fluoro-N-[[(7S,11S,12S)-15-fluoro-17-(methylamino)-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,10,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-8-yl]methyl]-8-[[[(7R,11S,12S)-15-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,8,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-yl]amino]methyl]-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-amine?
The IUPAC name of (7R,11S,12S)-15-fluoro-N-[[(7S,11S,12S)-15-fluoro-17-(methylamino)-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,10,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-8-yl]methyl]-8-[[[(7R,11S,12S)-15-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,8,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-yl]amino]methyl]-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-amine (CID 155392409) is (7R,11S,12S)-15-fluoro-N-[[(7S,11S,12S)-15-fluoro-17-(methylamino)-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,10,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-8-yl]methyl]-8-[[[(7R,11S,12S)-15-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,8,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-yl]amino]methyl]-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-amine.
What is the SMILES notation for (7R,11S,12S)-15-fluoro-N-[[(7S,11S,12S)-15-fluoro-17-(methylamino)-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,10,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-8-yl]methyl]-8-[[[(7R,11S,12S)-15-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,8,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-yl]amino]methyl]-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-amine?
The canonical SMILES for (7R,11S,12S)-15-fluoro-N-[[(7S,11S,12S)-15-fluoro-17-(methylamino)-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,10,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-8-yl]methyl]-8-[[[(7R,11S,12S)-15-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,8,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-yl]amino]methyl]-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-amine is CNc1cc(F)c2c3c1[nH]c1nc(Oc4cnc(C)nc4)nc(c13)N1[C@@H](C2)[C@@H]2NCC(CNc3cc(F)c4c5c3[nH]c3nc(Oc6cnc(C)nc6)nc(c35)N3[C@@H](C4)[C@@H]4CNC(CNc5cc(F)c6c7c5[nH]c5nc(Oc8cnc(C)nc8)nc(c57)N5[C@@H](C6)[C@@H]6CCN[C@@H]65)[C@@H]43)[C@@H]21.
What is the InChIKey of (7R,11S,12S)-15-fluoro-N-[[(7S,11S,12S)-15-fluoro-17-(methylamino)-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,10,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-8-yl]methyl]-8-[[[(7R,11S,12S)-15-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,8,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-yl]amino]methyl]-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-amine?
The InChIKey is PWTFNIUJRBWQFG-DTEUZAJOSA-N. The full InChI is InChI=1S/C66H59F3N24O3/c1-23-72-15-27(16-73-23)94-64-86-58-49-46-32(36(68)11-39(52(46)83-58)78-13-26-14-81-54-44-9-33-35(67)10-38(70-4)51-45(33)48-57(82-51)85-65(89-62(48)92(44)55(26)54)95-28-17-74-24(2)75-18-28)8-43-34-21-79-41(56(34)91(43)61(49)88-64)22-80-40-12-37(69)31-7-42-30-5-6-71-60(30)93(42)63-50-47(31)53(40)84-59(50)87-66(90-63)96-29-19-76-25(3)77-20-29/h10-12,15-20,26,30,34,41-44,54-56,60,70-71,78-81H,5-9,13-14,21-22H2,1-4H3,(H,82,85,89)(H,83,86,88)(H,84,87,90)/t26?,30-,34-,41?,42-,43-,44-,54-,55-,56+,60+/m0/s1.
What are the key properties of (7R,11S,12S)-15-fluoro-N-[[(7S,11S,12S)-15-fluoro-17-(methylamino)-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,10,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-8-yl]methyl]-8-[[[(7R,11S,12S)-15-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,8,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-yl]amino]methyl]-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-amine?
(7R,11S,12S)-15-fluoro-N-[[(7S,11S,12S)-15-fluoro-17-(methylamino)-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,10,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-8-yl]methyl]-8-[[[(7R,11S,12S)-15-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,8,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-yl]amino]methyl]-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-amine has a molecular weight of 1293.36 g/mol, XLogP of 7.40, 13 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,11S,12S)-15-fluoro-N-[[(7S,11S,12S)-15-fluoro-17-(methylamino)-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,10,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-8-yl]methyl]-8-[[[(7R,11S,12S)-15-fluoro-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,8,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-yl]amino]methyl]-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,21-pentazahexacyclo[16.2.1.05,20.06,12.07,11.014,19]henicosa-1(20),2,4,14,16,18-hexaen-17-amine is sourced from PubChem (CID 155392409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).