2-amino-1'-[6-[1-(2-amino-3-pyridinyl)ethyl-(2,2-difluoroethyl)amino]-5-cyano-2-methoxypyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile

C24H23F2N9OS2 — CID 176568246

IUPAC2-amino-1'-[6-[1-(2-amino-3-pyridinyl)ethyl-(2,2-difluoroethyl)amino]-5-cyano-2-methoxypyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile
SMILESCOc1nc(N2CC3(C2)SCc2sc(N)c(C#N)c23)c(C#N)c(N(CC(F)F)C(C)c2cccnc2N)n1
InChIInChI=1S/C24H23F2N9OS2/c1-12(13-4-3-5-31-19(13)29)35(8-17(25)26)22-15(7-28)21(32-23(33-22)36-2)34-10-24(11-34)18-14(6-27)20(30)38-16(18)9-37-24/h3-5,12,17H,8-11,30H2,1-2H3,(H2,29,31)
InChIKeyPBUCNTFEMKENLE-UHFFFAOYSA-N
MW555.64 g/mol
LogP3.64
Rot. Bonds7

About 2-amino-1'-[6-[1-(2-amino-3-pyridinyl)ethyl-(2,2-difluoroethyl)amino]-5-cyano-2-methoxypyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile

2-amino-1'-[6-[1-(2-amino-3-pyridinyl)ethyl-(2,2-difluoroethyl)amino]-5-cyano-2-methoxypyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile (PubChem CID 176568246) has the molecular formula C24H23F2N9OS2 and a molecular weight of 555.64 g/mol. Its IUPAC name is 2-amino-1'-[6-[1-(2-amino-3-pyridinyl)ethyl-(2,2-difluoroethyl)amino]-5-cyano-2-methoxypyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1'-[6-[1-(2-amino-3-pyridinyl)ethyl-(2,2-difluoroethyl)amino]-5-cyano-2-methoxypyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile
PubChem CID176568246
Molecular FormulaC24H23F2N9OS2
Molecular Weight555.64 g/mol
Exact Mass555.14
IUPAC Name2-amino-1'-[6-[1-(2-amino-3-pyridinyl)ethyl-(2,2-difluoroethyl)amino]-5-cyano-2-methoxypyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile
SMILESCOc1nc(N2CC3(C2)SCc2sc(N)c(C#N)c23)c(C#N)c(N(CC(F)F)C(C)c2cccnc2N)n1
InChIInChI=1S/C24H23F2N9OS2/c1-12(13-4-3-5-31-19(13)29)35(8-17(25)26)22-15(7-28)21(32-23(33-22)36-2)34-10-24(11-34)18-14(6-27)20(30)38-16(18)9-37-24/h3-5,12,17H,8-11,30H2,1-2H3,(H2,29,31)
InChIKeyPBUCNTFEMKENLE-UHFFFAOYSA-N
XLogP3.64
TPSA154.00 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.64
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-amino-1'-[6-[1-(2-amino-3-pyridinyl)ethyl-(2,2-difluoroethyl)amino]-5-cyano-2-methoxypyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile with MolForge

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Related Compounds

2-amino-1'-[6-[1-(2-amino-3-pyridinyl)ethyl-ethylamino]-5-cyano-2-methoxypyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile;2-(methoxymethyl)pyrrolidine
CID 176568573
2-amino-1'-[6-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-ethylamino]-5-cyano-2-[[2-(methoxymethyl)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile
CID 176568477
2-amino-1'-[6-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-5-cyano-2-[[2,2-difluoro-1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile
CID 176568654
2-amino-1'-[6-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-5-cyano-2-[[2,2-difluoro-1-(piperazin-1-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile
CID 176568029
2-amino-1'-[6-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]-5-methylspiro[6H-thieno[2,3-c]pyrrole-4,3'-azetidine]-3-carbonitrile
CID 176568133
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-(2-amino-3-pyridinyl)ethenyl-ethylamino]-5-fluoro-2-(1,3,4,6,7,8-hexahydropyrrolo[2,1-c][1,4]oxazin-8a-ylmethoxy)pyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile
CID 176568052
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'-[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-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
CID 177273150
5-amino-1'-[4-[1-(2-amino-3-pyridinyl)ethyl-methylamino]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[2H-thieno[2,3-b]thiophene-3,3'-azetidine]-4-carbonitrile
CID 177273146
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

Frequently Asked Questions

What is the IUPAC name of 2-amino-1'-[6-[1-(2-amino-3-pyridinyl)ethyl-(2,2-difluoroethyl)amino]-5-cyano-2-methoxypyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile?
The IUPAC name of 2-amino-1'-[6-[1-(2-amino-3-pyridinyl)ethyl-(2,2-difluoroethyl)amino]-5-cyano-2-methoxypyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile (CID 176568246) is 2-amino-1'-[6-[1-(2-amino-3-pyridinyl)ethyl-(2,2-difluoroethyl)amino]-5-cyano-2-methoxypyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile.
What is the SMILES notation for 2-amino-1'-[6-[1-(2-amino-3-pyridinyl)ethyl-(2,2-difluoroethyl)amino]-5-cyano-2-methoxypyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile?
The canonical SMILES for 2-amino-1'-[6-[1-(2-amino-3-pyridinyl)ethyl-(2,2-difluoroethyl)amino]-5-cyano-2-methoxypyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile is COc1nc(N2CC3(C2)SCc2sc(N)c(C#N)c23)c(C#N)c(N(CC(F)F)C(C)c2cccnc2N)n1.
What is the InChIKey of 2-amino-1'-[6-[1-(2-amino-3-pyridinyl)ethyl-(2,2-difluoroethyl)amino]-5-cyano-2-methoxypyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile?
The InChIKey is PBUCNTFEMKENLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N9OS2/c1-12(13-4-3-5-31-19(13)29)35(8-17(25)26)22-15(7-28)21(32-23(33-22)36-2)34-10-24(11-34)18-14(6-27)20(30)38-16(18)9-37-24/h3-5,12,17H,8-11,30H2,1-2H3,(H2,29,31).
What are the key properties of 2-amino-1'-[6-[1-(2-amino-3-pyridinyl)ethyl-(2,2-difluoroethyl)amino]-5-cyano-2-methoxypyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile?
2-amino-1'-[6-[1-(2-amino-3-pyridinyl)ethyl-(2,2-difluoroethyl)amino]-5-cyano-2-methoxypyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile has a molecular weight of 555.64 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1'-[6-[1-(2-amino-3-pyridinyl)ethyl-(2,2-difluoroethyl)amino]-5-cyano-2-methoxypyrimidin-4-yl]spiro[6H-thieno[2,3-c]thiophene-4,3'-azetidine]-3-carbonitrile is sourced from PubChem (CID 176568246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).