(1R)-1-[5-[[(1R,16S,17S,18R)-18-amino-13-fluoro-11-(methylamino)-2,4,6,21-tetrazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaen-5-yl]oxy]pyrimidin-2-yl]ethanol

C24H25FN8O2 — CID 90066620

IUPAC(1R)-1-[5-[[(1R,16S,17S,18R)-18-amino-13-fluoro-11-(methylamino)-2,4,6,21-tetrazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaen-5-yl]oxy]pyrimidin-2-yl]ethanol
SMILESCNc1cc(F)c2c3c1[nH]c1nc(Oc4cnc([C@@H](C)O)nc4)nc(c13)N1[C@@H]3C[C@@H]([C@H](N)C3)[C@@H]1C2
InChIInChI=1S/C24H25FN8O2/c1-9(34)21-28-7-11(8-29-21)35-24-31-22-19-18-12(14(25)6-16(27-2)20(18)30-22)5-17-13-3-10(4-15(13)26)33(17)23(19)32-24/h6-10,13,15,17,27,34H,3-5,26H2,1-2H3,(H,30,31,32)/t9-,10-,13+,15-,17+/m1/s1
InChIKeyKYKMVZZNXXHEHI-YCGUCHQUSA-N
MW476.52 g/mol
LogP2.78
Rot. Bonds4

About (1R)-1-[5-[[(1R,16S,17S,18R)-18-amino-13-fluoro-11-(methylamino)-2,4,6,21-tetrazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaen-5-yl]oxy]pyrimidin-2-yl]ethanol

(1R)-1-[5-[[(1R,16S,17S,18R)-18-amino-13-fluoro-11-(methylamino)-2,4,6,21-tetrazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaen-5-yl]oxy]pyrimidin-2-yl]ethanol (PubChem CID 90066620) has the molecular formula C24H25FN8O2 and a molecular weight of 476.52 g/mol. Its IUPAC name is (1R)-1-[5-[[(1R,16S,17S,18R)-18-amino-13-fluoro-11-(methylamino)-2,4,6,21-tetrazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaen-5-yl]oxy]pyrimidin-2-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[5-[[(1R,16S,17S,18R)-18-amino-13-fluoro-11-(methylamino)-2,4,6,21-tetrazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaen-5-yl]oxy]pyrimidin-2-yl]ethanol
PubChem CID90066620
Molecular FormulaC24H25FN8O2
Molecular Weight476.52 g/mol
Exact Mass476.21
IUPAC Name(1R)-1-[5-[[(1R,16S,17S,18R)-18-amino-13-fluoro-11-(methylamino)-2,4,6,21-tetrazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaen-5-yl]oxy]pyrimidin-2-yl]ethanol
SMILESCNc1cc(F)c2c3c1[nH]c1nc(Oc4cnc([C@@H](C)O)nc4)nc(c13)N1[C@@H]3C[C@@H]([C@H](N)C3)[C@@H]1C2
InChIInChI=1S/C24H25FN8O2/c1-9(34)21-28-7-11(8-29-21)35-24-31-22-19-18-12(14(25)6-16(27-2)20(18)30-22)5-17-13-3-10(4-15(13)26)33(17)23(19)32-24/h6-10,13,15,17,27,34H,3-5,26H2,1-2H3,(H,30,31,32)/t9-,10-,13+,15-,17+/m1/s1
InChIKeyKYKMVZZNXXHEHI-YCGUCHQUSA-N
XLogP2.78
TPSA138.10 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (1R)-1-[5-[[(1R,16S,17S,18R)-18-amino-13-fluoro-11-(methylamino)-2,4,6,21-tetrazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaen-5-yl]oxy]pyrimidin-2-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-[[(1R,16S,17S,18R)-18-amino-13-fluoro-11-(methylamino)-2,4,6,21-tetrazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaen-5-yl]oxy]pyrimidin-2-yl]ethanol?
The IUPAC name of (1R)-1-[5-[[(1R,16S,17S,18R)-18-amino-13-fluoro-11-(methylamino)-2,4,6,21-tetrazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaen-5-yl]oxy]pyrimidin-2-yl]ethanol (CID 90066620) is (1R)-1-[5-[[(1R,16S,17S,18R)-18-amino-13-fluoro-11-(methylamino)-2,4,6,21-tetrazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaen-5-yl]oxy]pyrimidin-2-yl]ethanol.
What is the SMILES notation for (1R)-1-[5-[[(1R,16S,17S,18R)-18-amino-13-fluoro-11-(methylamino)-2,4,6,21-tetrazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaen-5-yl]oxy]pyrimidin-2-yl]ethanol?
The canonical SMILES for (1R)-1-[5-[[(1R,16S,17S,18R)-18-amino-13-fluoro-11-(methylamino)-2,4,6,21-tetrazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaen-5-yl]oxy]pyrimidin-2-yl]ethanol is CNc1cc(F)c2c3c1[nH]c1nc(Oc4cnc([C@@H](C)O)nc4)nc(c13)N1[C@@H]3C[C@@H]([C@H](N)C3)[C@@H]1C2.
What is the InChIKey of (1R)-1-[5-[[(1R,16S,17S,18R)-18-amino-13-fluoro-11-(methylamino)-2,4,6,21-tetrazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaen-5-yl]oxy]pyrimidin-2-yl]ethanol?
The InChIKey is KYKMVZZNXXHEHI-YCGUCHQUSA-N. The full InChI is InChI=1S/C24H25FN8O2/c1-9(34)21-28-7-11(8-29-21)35-24-31-22-19-18-12(14(25)6-16(27-2)20(18)30-22)5-17-13-3-10(4-15(13)26)33(17)23(19)32-24/h6-10,13,15,17,27,34H,3-5,26H2,1-2H3,(H,30,31,32)/t9-,10-,13+,15-,17+/m1/s1.
What are the key properties of (1R)-1-[5-[[(1R,16S,17S,18R)-18-amino-13-fluoro-11-(methylamino)-2,4,6,21-tetrazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaen-5-yl]oxy]pyrimidin-2-yl]ethanol?
(1R)-1-[5-[[(1R,16S,17S,18R)-18-amino-13-fluoro-11-(methylamino)-2,4,6,21-tetrazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaen-5-yl]oxy]pyrimidin-2-yl]ethanol has a molecular weight of 476.52 g/mol, XLogP of 2.78, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[5-[[(1R,16S,17S,18R)-18-amino-13-fluoro-11-(methylamino)-2,4,6,21-tetrazahexacyclo[15.2.1.17,10.02,16.03,8.09,14]henicosa-3,5,7,9,11,13-hexaen-5-yl]oxy]pyrimidin-2-yl]ethanol is sourced from PubChem (CID 90066620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).