(7R,11R,13R)-16-fluoro-9-[[[(1R,16S,17R)-13-fluoro-5-(2-methylpyrimidin-5-yl)oxy-2,4,6,18,21-pentazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaen-11-yl]amino]methyl]-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,22-pentazahexacyclo[17.2.1.05,21.06,13.07,11.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-amine

C45H42F2N16O2 — CID 155392503

IUPAC(7R,11R,13R)-16-fluoro-9-[[[(1R,16S,17R)-13-fluoro-5-(2-methylpyrimidin-5-yl)oxy-2,4,6,18,21-pentazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaen-11-yl]amino]methyl]-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,22-pentazahexacyclo[17.2.1.05,21.06,13.07,11.015,20]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[C@@H]2CN(CNc3cc(F)c4c5c3[nH]c3nc(Oc6cnc(C)nc6)nc(c35)N3[C@H]5CN[C@H](C5)[C@@H]3C4)C[C@@H]21
InChIInChI=1S/C45H42F2N16O2/c1-18-49-11-23(12-50-18)64-44-57-40-36-34-25(27(46)8-30(48-3)38(34)55-40)5-21-4-20-15-61(16-33(20)62(21)42(36)59-44)17-54-31-9-28(47)26-7-32-29-6-22(10-53-29)63(32)43-37-35(26)39(31)56-41(37)58-45(60-43)65-24-13-51-19(2)52-14-24/h8-9,11-14,20-22,29,32-33,48,53-54H,4-7,10,15-17H2,1-3H3,(H,55,57,59)(H,56,58,60)/t20-,21-,22-,29-,32+,33+/m1/s1
InChIKeyBLQRAIRXUHZEEV-YJXPGNIQSA-N
MW876.94 g/mol
LogP5.62
Rot. Bonds8

About (7R,11R,13R)-16-fluoro-9-[[[(1R,16S,17R)-13-fluoro-5-(2-methylpyrimidin-5-yl)oxy-2,4,6,18,21-pentazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaen-11-yl]amino]methyl]-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,22-pentazahexacyclo[17.2.1.05,21.06,13.07,11.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-amine

(7R,11R,13R)-16-fluoro-9-[[[(1R,16S,17R)-13-fluoro-5-(2-methylpyrimidin-5-yl)oxy-2,4,6,18,21-pentazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaen-11-yl]amino]methyl]-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,22-pentazahexacyclo[17.2.1.05,21.06,13.07,11.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-amine (PubChem CID 155392503) has the molecular formula C45H42F2N16O2 and a molecular weight of 876.94 g/mol. Its IUPAC name is (7R,11R,13R)-16-fluoro-9-[[[(1R,16S,17R)-13-fluoro-5-(2-methylpyrimidin-5-yl)oxy-2,4,6,18,21-pentazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaen-11-yl]amino]methyl]-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,22-pentazahexacyclo[17.2.1.05,21.06,13.07,11.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-amine.

Molecular Properties

Compound Name(7R,11R,13R)-16-fluoro-9-[[[(1R,16S,17R)-13-fluoro-5-(2-methylpyrimidin-5-yl)oxy-2,4,6,18,21-pentazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaen-11-yl]amino]methyl]-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,22-pentazahexacyclo[17.2.1.05,21.06,13.07,11.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-amine
PubChem CID155392503
Molecular FormulaC45H42F2N16O2
Molecular Weight876.94 g/mol
Exact Mass876.36
IUPAC Name(7R,11R,13R)-16-fluoro-9-[[[(1R,16S,17R)-13-fluoro-5-(2-methylpyrimidin-5-yl)oxy-2,4,6,18,21-pentazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaen-11-yl]amino]methyl]-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,22-pentazahexacyclo[17.2.1.05,21.06,13.07,11.015,20]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[C@@H]2CN(CNc3cc(F)c4c5c3[nH]c3nc(Oc6cnc(C)nc6)nc(c35)N3[C@H]5CN[C@H](C5)[C@@H]3C4)C[C@@H]21
InChIInChI=1S/C45H42F2N16O2/c1-18-49-11-23(12-50-18)64-44-57-40-36-34-25(27(46)8-30(48-3)38(34)55-40)5-21-4-20-15-61(16-33(20)62(21)42(36)59-44)17-54-31-9-28(47)26-7-32-29-6-22(10-53-29)63(32)43-37-35(26)39(31)56-41(37)58-45(60-43)65-24-13-51-19(2)52-14-24/h8-9,11-14,20-22,29,32-33,48,53-54H,4-7,10,15-17H2,1-3H3,(H,55,57,59)(H,56,58,60)/t20-,21-,22-,29-,32+,33+/m1/s1
InChIKeyBLQRAIRXUHZEEV-YJXPGNIQSA-N
XLogP5.62
TPSA198.97 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.94
LogP ≤ 55.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze (7R,11R,13R)-16-fluoro-9-[[[(1R,16S,17R)-13-fluoro-5-(2-methylpyrimidin-5-yl)oxy-2,4,6,18,21-pentazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaen-11-yl]amino]methyl]-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,22-pentazahexacyclo[17.2.1.05,21.06,13.07,11.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7R,11R,13R)-16-fluoro-9-[[[(1R,16S,17R)-13-fluoro-5-(2-methylpyrimidin-5-yl)oxy-2,4,6,18,21-pentazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaen-11-yl]amino]methyl]-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,22-pentazahexacyclo[17.2.1.05,21.06,13.07,11.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-amine?
The IUPAC name of (7R,11R,13R)-16-fluoro-9-[[[(1R,16S,17R)-13-fluoro-5-(2-methylpyrimidin-5-yl)oxy-2,4,6,18,21-pentazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaen-11-yl]amino]methyl]-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,22-pentazahexacyclo[17.2.1.05,21.06,13.07,11.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-amine (CID 155392503) is (7R,11R,13R)-16-fluoro-9-[[[(1R,16S,17R)-13-fluoro-5-(2-methylpyrimidin-5-yl)oxy-2,4,6,18,21-pentazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaen-11-yl]amino]methyl]-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,22-pentazahexacyclo[17.2.1.05,21.06,13.07,11.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-amine.
What is the SMILES notation for (7R,11R,13R)-16-fluoro-9-[[[(1R,16S,17R)-13-fluoro-5-(2-methylpyrimidin-5-yl)oxy-2,4,6,18,21-pentazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaen-11-yl]amino]methyl]-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,22-pentazahexacyclo[17.2.1.05,21.06,13.07,11.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-amine?
The canonical SMILES for (7R,11R,13R)-16-fluoro-9-[[[(1R,16S,17R)-13-fluoro-5-(2-methylpyrimidin-5-yl)oxy-2,4,6,18,21-pentazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaen-11-yl]amino]methyl]-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,22-pentazahexacyclo[17.2.1.05,21.06,13.07,11.015,20]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[C@@H]2CN(CNc3cc(F)c4c5c3[nH]c3nc(Oc6cnc(C)nc6)nc(c35)N3[C@H]5CN[C@H](C5)[C@@H]3C4)C[C@@H]21.
What is the InChIKey of (7R,11R,13R)-16-fluoro-9-[[[(1R,16S,17R)-13-fluoro-5-(2-methylpyrimidin-5-yl)oxy-2,4,6,18,21-pentazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaen-11-yl]amino]methyl]-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,22-pentazahexacyclo[17.2.1.05,21.06,13.07,11.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-amine?
The InChIKey is BLQRAIRXUHZEEV-YJXPGNIQSA-N. The full InChI is InChI=1S/C45H42F2N16O2/c1-18-49-11-23(12-50-18)64-44-57-40-36-34-25(27(46)8-30(48-3)38(34)55-40)5-21-4-20-15-61(16-33(20)62(21)42(36)59-44)17-54-31-9-28(47)26-7-32-29-6-22(10-53-29)63(32)43-37-35(26)39(31)56-41(37)58-45(60-43)65-24-13-51-19(2)52-14-24/h8-9,11-14,20-22,29,32-33,48,53-54H,4-7,10,15-17H2,1-3H3,(H,55,57,59)(H,56,58,60)/t20-,21-,22-,29-,32+,33+/m1/s1.
What are the key properties of (7R,11R,13R)-16-fluoro-9-[[[(1R,16S,17R)-13-fluoro-5-(2-methylpyrimidin-5-yl)oxy-2,4,6,18,21-pentazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaen-11-yl]amino]methyl]-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,22-pentazahexacyclo[17.2.1.05,21.06,13.07,11.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-amine?
(7R,11R,13R)-16-fluoro-9-[[[(1R,16S,17R)-13-fluoro-5-(2-methylpyrimidin-5-yl)oxy-2,4,6,18,21-pentazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaen-11-yl]amino]methyl]-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,22-pentazahexacyclo[17.2.1.05,21.06,13.07,11.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-amine has a molecular weight of 876.94 g/mol, XLogP of 5.62, 8 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,11R,13R)-16-fluoro-9-[[[(1R,16S,17R)-13-fluoro-5-(2-methylpyrimidin-5-yl)oxy-2,4,6,18,21-pentazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaen-11-yl]amino]methyl]-N-methyl-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,9,22-pentazahexacyclo[17.2.1.05,21.06,13.07,11.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-amine is sourced from PubChem (CID 155392503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).