4-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methylpurin-8-yl]-6-fluoro-5-methylnaphthalen-2-ol

C31H35F2N7O2 — CID 167241099

IUPAC4-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methylpurin-8-yl]-6-fluoro-5-methylnaphthalen-2-ol
SMILESCc1c(F)ccc2cc(O)cc(-c3nc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5CC(F)C6)nc4n3C)c12
InChIInChI=1S/C31H35F2N7O2/c1-17-24(33)7-4-18-10-22(41)11-23(25(17)18)27-35-26-28(38(27)2)36-30(37-29(26)39-14-20-5-6-21(15-39)34-20)42-16-31-8-3-9-40(31)13-19(32)12-31/h4,7,10-11,19-21,34,41H,3,5-6,8-9,12-16H2,1-2H3/t19?,20?,21?,31-/m0/s1
InChIKeyGHMCEWGINCEURE-PVHWJRKLSA-N
MW575.66 g/mol
LogP4.23
Rot. Bonds5

About 4-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methylpurin-8-yl]-6-fluoro-5-methylnaphthalen-2-ol

4-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methylpurin-8-yl]-6-fluoro-5-methylnaphthalen-2-ol (PubChem CID 167241099) has the molecular formula C31H35F2N7O2 and a molecular weight of 575.66 g/mol. Its IUPAC name is 4-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methylpurin-8-yl]-6-fluoro-5-methylnaphthalen-2-ol.

Molecular Properties

Compound Name4-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methylpurin-8-yl]-6-fluoro-5-methylnaphthalen-2-ol
PubChem CID167241099
Molecular FormulaC31H35F2N7O2
Molecular Weight575.66 g/mol
Exact Mass575.28
IUPAC Name4-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methylpurin-8-yl]-6-fluoro-5-methylnaphthalen-2-ol
SMILESCc1c(F)ccc2cc(O)cc(-c3nc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5CC(F)C6)nc4n3C)c12
InChIInChI=1S/C31H35F2N7O2/c1-17-24(33)7-4-18-10-22(41)11-23(25(17)18)27-35-26-28(38(27)2)36-30(37-29(26)39-14-20-5-6-21(15-39)34-20)42-16-31-8-3-9-40(31)13-19(32)12-31/h4,7,10-11,19-21,34,41H,3,5-6,8-9,12-16H2,1-2H3/t19?,20?,21?,31-/m0/s1
InChIKeyGHMCEWGINCEURE-PVHWJRKLSA-N
XLogP4.23
TPSA91.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.66
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methylpurin-8-yl]-6-fluoro-5-methylnaphthalen-2-ol with MolForge

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Related Compounds

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 170926124
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 166102596
4-chloro-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-15-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3,7,9-triazapentacyclo[12.7.1.02,11.05,10.018,22]docosa-1(22),2,4,6,8,10,14,16,18,20-decaen-12-yn-20-ol
CID 167294067
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol
CID 167190806
4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 162369732
6-fluoro-5-methyl-4-[(4R,7S,8R)-10,10,14-trifluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol
CID 170347741
4-[(E)-2-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrimidin-4-yl]-2-fluoro-1-(methylideneamino)ethenyl]-5,6-difluoronaphthalen-2-ol
CID 170195807
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]thieno[3,2-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 167240857
5-chloro-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]-6-fluoronaphthalen-2-ol
CID 171099612
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)-6-methylpyrido[4,3-d]pyrimidin-5-one
CID 166533152
4-[5-cyclopropyl-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 166069180
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[3,2-d]pyrimidine-8-carbonitrile
CID 168912427

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methylpurin-8-yl]-6-fluoro-5-methylnaphthalen-2-ol?
The IUPAC name of 4-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methylpurin-8-yl]-6-fluoro-5-methylnaphthalen-2-ol (CID 167241099) is 4-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methylpurin-8-yl]-6-fluoro-5-methylnaphthalen-2-ol.
What is the SMILES notation for 4-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methylpurin-8-yl]-6-fluoro-5-methylnaphthalen-2-ol?
The canonical SMILES for 4-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methylpurin-8-yl]-6-fluoro-5-methylnaphthalen-2-ol is Cc1c(F)ccc2cc(O)cc(-c3nc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5CC(F)C6)nc4n3C)c12.
What is the InChIKey of 4-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methylpurin-8-yl]-6-fluoro-5-methylnaphthalen-2-ol?
The InChIKey is GHMCEWGINCEURE-PVHWJRKLSA-N. The full InChI is InChI=1S/C31H35F2N7O2/c1-17-24(33)7-4-18-10-22(41)11-23(25(17)18)27-35-26-28(38(27)2)36-30(37-29(26)39-14-20-5-6-21(15-39)34-20)42-16-31-8-3-9-40(31)13-19(32)12-31/h4,7,10-11,19-21,34,41H,3,5-6,8-9,12-16H2,1-2H3/t19?,20?,21?,31-/m0/s1.
What are the key properties of 4-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methylpurin-8-yl]-6-fluoro-5-methylnaphthalen-2-ol?
4-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methylpurin-8-yl]-6-fluoro-5-methylnaphthalen-2-ol has a molecular weight of 575.66 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methylpurin-8-yl]-6-fluoro-5-methylnaphthalen-2-ol is sourced from PubChem (CID 167241099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).