(7S,12R,13S)-16-fluoro-N-[[(6R,10R)-13-fluoro-15-(methylamino)-3-(2-methylpyrimidin-5-yl)oxy-2,4,8,19-tetrazapentacyclo[14.2.1.05,18.06,10.012,17]nonadeca-1,3,5(18),12,14,16-hexaen-8-yl]methyl]-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,11,22-pentazahexacyclo[17.2.1.05,21.06,13.07,12.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-amine

C44H41F2N15O2 — CID 155392365

IUPAC(7S,12R,13S)-16-fluoro-N-[[(6R,10R)-13-fluoro-15-(methylamino)-3-(2-methylpyrimidin-5-yl)oxy-2,4,8,19-tetrazapentacyclo[14.2.1.05,18.06,10.012,17]nonadeca-1,3,5(18),12,14,16-hexaen-8-yl]methyl]-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,11,22-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)[C@H]1CN(CNc3cc(F)c4c5c3[nH]c3nc(Oc6cnc(C)nc6)nc(c35)N3[C@H]5CCCN[C@H]5[C@@H]3C4)C[C@@H]1C2
InChIInChI=1S/C44H41F2N15O2/c1-18-49-11-21(12-50-18)62-43-56-36-25-16-60(15-20(25)7-23-26(45)9-28(47-3)37-32(23)34(36)40(54-37)57-43)17-53-29-10-27(46)24-8-31-39-30(5-4-6-48-39)61(31)42-35-33(24)38(29)55-41(35)58-44(59-42)63-22-13-51-19(2)52-14-22/h9-14,20,25,30-31,39,47-48,53H,4-8,15-17H2,1-3H3,(H,54,56,57)(H,55,58,59)/t20-,25-,30-,31-,39+/m0/s1
InChIKeyJASPAFPOOYVTOQ-YWFBETMHSA-N
MW849.91 g/mol
LogP6.14
Rot. Bonds8

About (7S,12R,13S)-16-fluoro-N-[[(6R,10R)-13-fluoro-15-(methylamino)-3-(2-methylpyrimidin-5-yl)oxy-2,4,8,19-tetrazapentacyclo[14.2.1.05,18.06,10.012,17]nonadeca-1,3,5(18),12,14,16-hexaen-8-yl]methyl]-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,11,22-pentazahexacyclo[17.2.1.05,21.06,13.07,12.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-amine

(7S,12R,13S)-16-fluoro-N-[[(6R,10R)-13-fluoro-15-(methylamino)-3-(2-methylpyrimidin-5-yl)oxy-2,4,8,19-tetrazapentacyclo[14.2.1.05,18.06,10.012,17]nonadeca-1,3,5(18),12,14,16-hexaen-8-yl]methyl]-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,11,22-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 155392365) has the molecular formula C44H41F2N15O2 and a molecular weight of 849.91 g/mol. Its IUPAC name is (7S,12R,13S)-16-fluoro-N-[[(6R,10R)-13-fluoro-15-(methylamino)-3-(2-methylpyrimidin-5-yl)oxy-2,4,8,19-tetrazapentacyclo[14.2.1.05,18.06,10.012,17]nonadeca-1,3,5(18),12,14,16-hexaen-8-yl]methyl]-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,11,22-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,12R,13S)-16-fluoro-N-[[(6R,10R)-13-fluoro-15-(methylamino)-3-(2-methylpyrimidin-5-yl)oxy-2,4,8,19-tetrazapentacyclo[14.2.1.05,18.06,10.012,17]nonadeca-1,3,5(18),12,14,16-hexaen-8-yl]methyl]-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,11,22-pentazahexacyclo[17.2.1.05,21.06,13.07,12.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-amine
PubChem CID155392365
Molecular FormulaC44H41F2N15O2
Molecular Weight849.91 g/mol
Exact Mass849.35
IUPAC Name(7S,12R,13S)-16-fluoro-N-[[(6R,10R)-13-fluoro-15-(methylamino)-3-(2-methylpyrimidin-5-yl)oxy-2,4,8,19-tetrazapentacyclo[14.2.1.05,18.06,10.012,17]nonadeca-1,3,5(18),12,14,16-hexaen-8-yl]methyl]-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,11,22-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)[C@H]1CN(CNc3cc(F)c4c5c3[nH]c3nc(Oc6cnc(C)nc6)nc(c35)N3[C@H]5CCCN[C@H]5[C@@H]3C4)C[C@@H]1C2
InChIInChI=1S/C44H41F2N15O2/c1-18-49-11-21(12-50-18)62-43-56-36-25-16-60(15-20(25)7-23-26(45)9-28(47-3)37-32(23)34(36)40(54-37)57-43)17-53-29-10-27(46)24-8-31-39-30(5-4-6-48-39)61(31)42-35-33(24)38(29)55-41(35)58-44(59-42)63-22-13-51-19(2)52-14-22/h9-14,20,25,30-31,39,47-48,53H,4-8,15-17H2,1-3H3,(H,54,56,57)(H,55,58,59)/t20-,25-,30-,31-,39+/m0/s1
InChIKeyJASPAFPOOYVTOQ-YWFBETMHSA-N
XLogP6.14
TPSA195.73 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.91
LogP ≤ 56.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze (7S,12R,13S)-16-fluoro-N-[[(6R,10R)-13-fluoro-15-(methylamino)-3-(2-methylpyrimidin-5-yl)oxy-2,4,8,19-tetrazapentacyclo[14.2.1.05,18.06,10.012,17]nonadeca-1,3,5(18),12,14,16-hexaen-8-yl]methyl]-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,11,22-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,12R,13S)-16-fluoro-N-[[(6R,10R)-13-fluoro-15-(methylamino)-3-(2-methylpyrimidin-5-yl)oxy-2,4,8,19-tetrazapentacyclo[14.2.1.05,18.06,10.012,17]nonadeca-1,3,5(18),12,14,16-hexaen-8-yl]methyl]-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,11,22-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,12R,13S)-16-fluoro-N-[[(6R,10R)-13-fluoro-15-(methylamino)-3-(2-methylpyrimidin-5-yl)oxy-2,4,8,19-tetrazapentacyclo[14.2.1.05,18.06,10.012,17]nonadeca-1,3,5(18),12,14,16-hexaen-8-yl]methyl]-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,11,22-pentazahexacyclo[17.2.1.05,21.06,13.07,12.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-amine (CID 155392365) is (7S,12R,13S)-16-fluoro-N-[[(6R,10R)-13-fluoro-15-(methylamino)-3-(2-methylpyrimidin-5-yl)oxy-2,4,8,19-tetrazapentacyclo[14.2.1.05,18.06,10.012,17]nonadeca-1,3,5(18),12,14,16-hexaen-8-yl]methyl]-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,11,22-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,12R,13S)-16-fluoro-N-[[(6R,10R)-13-fluoro-15-(methylamino)-3-(2-methylpyrimidin-5-yl)oxy-2,4,8,19-tetrazapentacyclo[14.2.1.05,18.06,10.012,17]nonadeca-1,3,5(18),12,14,16-hexaen-8-yl]methyl]-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,11,22-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,12R,13S)-16-fluoro-N-[[(6R,10R)-13-fluoro-15-(methylamino)-3-(2-methylpyrimidin-5-yl)oxy-2,4,8,19-tetrazapentacyclo[14.2.1.05,18.06,10.012,17]nonadeca-1,3,5(18),12,14,16-hexaen-8-yl]methyl]-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,11,22-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)[C@H]1CN(CNc3cc(F)c4c5c3[nH]c3nc(Oc6cnc(C)nc6)nc(c35)N3[C@H]5CCCN[C@H]5[C@@H]3C4)C[C@@H]1C2.
What is the InChIKey of (7S,12R,13S)-16-fluoro-N-[[(6R,10R)-13-fluoro-15-(methylamino)-3-(2-methylpyrimidin-5-yl)oxy-2,4,8,19-tetrazapentacyclo[14.2.1.05,18.06,10.012,17]nonadeca-1,3,5(18),12,14,16-hexaen-8-yl]methyl]-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,11,22-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 JASPAFPOOYVTOQ-YWFBETMHSA-N. The full InChI is InChI=1S/C44H41F2N15O2/c1-18-49-11-21(12-50-18)62-43-56-36-25-16-60(15-20(25)7-23-26(45)9-28(47-3)37-32(23)34(36)40(54-37)57-43)17-53-29-10-27(46)24-8-31-39-30(5-4-6-48-39)61(31)42-35-33(24)38(29)55-41(35)58-44(59-42)63-22-13-51-19(2)52-14-22/h9-14,20,25,30-31,39,47-48,53H,4-8,15-17H2,1-3H3,(H,54,56,57)(H,55,58,59)/t20-,25-,30-,31-,39+/m0/s1.
What are the key properties of (7S,12R,13S)-16-fluoro-N-[[(6R,10R)-13-fluoro-15-(methylamino)-3-(2-methylpyrimidin-5-yl)oxy-2,4,8,19-tetrazapentacyclo[14.2.1.05,18.06,10.012,17]nonadeca-1,3,5(18),12,14,16-hexaen-8-yl]methyl]-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,11,22-pentazahexacyclo[17.2.1.05,21.06,13.07,12.015,20]docosa-1(21),2,4,15,17,19-hexaen-18-amine?
(7S,12R,13S)-16-fluoro-N-[[(6R,10R)-13-fluoro-15-(methylamino)-3-(2-methylpyrimidin-5-yl)oxy-2,4,8,19-tetrazapentacyclo[14.2.1.05,18.06,10.012,17]nonadeca-1,3,5(18),12,14,16-hexaen-8-yl]methyl]-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,11,22-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 849.91 g/mol, XLogP of 6.14, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,12R,13S)-16-fluoro-N-[[(6R,10R)-13-fluoro-15-(methylamino)-3-(2-methylpyrimidin-5-yl)oxy-2,4,8,19-tetrazapentacyclo[14.2.1.05,18.06,10.012,17]nonadeca-1,3,5(18),12,14,16-hexaen-8-yl]methyl]-3-(2-methylpyrimidin-5-yl)oxy-2,4,6,11,22-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 155392365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).