2-amino-1'-[9-[(2-amino-5-fluoro-3-pyridinyl)methyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]purin-6-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile

C28H28F2N10OS2 — CID 176927819

IUPAC2-amino-1'-[9-[(2-amino-5-fluoro-3-pyridinyl)methyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]purin-6-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile
SMILESN#Cc1c(N)sc2c1C1(CN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c3ncn4Cc3cc(F)cnc3N)C1)SC2
InChIInChI=1S/C28H28F2N10OS2/c29-16-4-15(22(32)34-7-16)8-38-14-35-21-24(38)36-26(41-13-27-2-1-3-40(27)9-17(30)5-27)37-25(21)39-11-28(12-39)20-18(6-31)23(33)43-19(20)10-42-28/h4,7,14,17H,1-3,5,8-13,33H2,(H2,32,34)/t17-,27+/m1/s1
InChIKeyIRSZNXWUQADANN-CRYYWNKWSA-N
MW622.73 g/mol
LogP3.42
Rot. Bonds6

About 2-amino-1'-[9-[(2-amino-5-fluoro-3-pyridinyl)methyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]purin-6-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile

2-amino-1'-[9-[(2-amino-5-fluoro-3-pyridinyl)methyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]purin-6-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile (PubChem CID 176927819) has the molecular formula C28H28F2N10OS2 and a molecular weight of 622.73 g/mol. Its IUPAC name is 2-amino-1'-[9-[(2-amino-5-fluoro-3-pyridinyl)methyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]purin-6-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1'-[9-[(2-amino-5-fluoro-3-pyridinyl)methyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]purin-6-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile
PubChem CID176927819
Molecular FormulaC28H28F2N10OS2
Molecular Weight622.73 g/mol
Exact Mass622.19
IUPAC Name2-amino-1'-[9-[(2-amino-5-fluoro-3-pyridinyl)methyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]purin-6-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile
SMILESN#Cc1c(N)sc2c1C1(CN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c3ncn4Cc3cc(F)cnc3N)C1)SC2
InChIInChI=1S/C28H28F2N10OS2/c29-16-4-15(22(32)34-7-16)8-38-14-35-21-24(38)36-26(41-13-27-2-1-3-40(27)9-17(30)5-27)37-25(21)39-11-28(12-39)20-18(6-31)23(33)43-19(20)10-42-28/h4,7,14,17H,1-3,5,8-13,33H2,(H2,32,34)/t17-,27+/m1/s1
InChIKeyIRSZNXWUQADANN-CRYYWNKWSA-N
XLogP3.42
TPSA148.03 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.73
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 2-amino-1'-[9-[(2-amino-5-fluoro-3-pyridinyl)methyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]purin-6-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile with MolForge

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Related Compounds

2-amino-1'-[7-[(2-amino-3-pyridinyl)methyl]-5-bromo-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrrolo[2,3-d]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile
CID 176927493
2-amino-1'-[2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-(1-pyrazin-2-ylethyl)purin-6-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile
CID 176927555
2-amino-1'-[9-cyclobutyl-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]purin-6-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
CID 176927388
2-amino-1'-[4-[bis(cyanomethyl)amino]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile
CID 176637119
2-amino-1'-[6-[1-(4-amino-1,2,5-oxadiazol-3-yl)ethyl-ethylamino]-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile
CID 176568483
2-amino-1'-[6-[1-(4-amino-1,2,5-thiadiazol-3-yl)ethyl-methylamino]-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile
CID 176568022
2-amino-1'-[4-[1-cyanoethyl(2,2-difluoroethyl)amino]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile
CID 176637084
2-amino-1'-[4-[but-3-yn-2-yl(isocyanomethyl)amino]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile
CID 176637012
2-amino-1'-[6-(azepan-1-yl)-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
CID 170601686
2-amino-1'-[4-[(2-amino-4-oxo-1H-pyridin-3-yl)methyl-methylamino]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile
CID 176637138
2-amino-1'-[5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
CID 176927936
2-amino-1'-[5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
CID 177033354

Frequently Asked Questions

What is the IUPAC name of 2-amino-1'-[9-[(2-amino-5-fluoro-3-pyridinyl)methyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]purin-6-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile?
The IUPAC name of 2-amino-1'-[9-[(2-amino-5-fluoro-3-pyridinyl)methyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]purin-6-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile (CID 176927819) is 2-amino-1'-[9-[(2-amino-5-fluoro-3-pyridinyl)methyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]purin-6-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile.
What is the SMILES notation for 2-amino-1'-[9-[(2-amino-5-fluoro-3-pyridinyl)methyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]purin-6-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile?
The canonical SMILES for 2-amino-1'-[9-[(2-amino-5-fluoro-3-pyridinyl)methyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]purin-6-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile is N#Cc1c(N)sc2c1C1(CN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c3ncn4Cc3cc(F)cnc3N)C1)SC2.
What is the InChIKey of 2-amino-1'-[9-[(2-amino-5-fluoro-3-pyridinyl)methyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]purin-6-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile?
The InChIKey is IRSZNXWUQADANN-CRYYWNKWSA-N. The full InChI is InChI=1S/C28H28F2N10OS2/c29-16-4-15(22(32)34-7-16)8-38-14-35-21-24(38)36-26(41-13-27-2-1-3-40(27)9-17(30)5-27)37-25(21)39-11-28(12-39)20-18(6-31)23(33)43-19(20)10-42-28/h4,7,14,17H,1-3,5,8-13,33H2,(H2,32,34)/t17-,27+/m1/s1.
What are the key properties of 2-amino-1'-[9-[(2-amino-5-fluoro-3-pyridinyl)methyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]purin-6-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile?
2-amino-1'-[9-[(2-amino-5-fluoro-3-pyridinyl)methyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]purin-6-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile has a molecular weight of 622.73 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1'-[9-[(2-amino-5-fluoro-3-pyridinyl)methyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]purin-6-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile is sourced from PubChem (CID 176927819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).