tert-butyl 3-[9-[[3-cyano-2-[(E)-dimethylaminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methyl]purin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C29H37N9O2S — CID 178012310

IUPACtert-butyl 3-[9-[[3-cyano-2-[(E)-dimethylaminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methyl]purin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCN(C)/C=N/c1sc2c(c1C#N)C(Cn1cnc3cnc(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)nc31)CCC2
InChIInChI=1S/C29H37N9O2S/c1-29(2,3)40-28(39)38-19-9-10-20(38)15-36(14-19)27-31-12-22-25(34-27)37(17-32-22)13-18-7-6-8-23-24(18)21(11-30)26(41-23)33-16-35(4)5/h12,16-20H,6-10,13-15H2,1-5H3/b33-16+
InChIKeyCNOWAVRXJXNCHL-MHDJOFBISA-N
MW575.74 g/mol
LogP4.69
Rot. Bonds5

About tert-butyl 3-[9-[[3-cyano-2-[(E)-dimethylaminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methyl]purin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[9-[[3-cyano-2-[(E)-dimethylaminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methyl]purin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 178012310) has the molecular formula C29H37N9O2S and a molecular weight of 575.74 g/mol. Its IUPAC name is tert-butyl 3-[9-[[3-cyano-2-[(E)-dimethylaminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methyl]purin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[9-[[3-cyano-2-[(E)-dimethylaminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methyl]purin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID178012310
Molecular FormulaC29H37N9O2S
Molecular Weight575.74 g/mol
Exact Mass575.28
IUPAC Nametert-butyl 3-[9-[[3-cyano-2-[(E)-dimethylaminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methyl]purin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCN(C)/C=N/c1sc2c(c1C#N)C(Cn1cnc3cnc(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)nc31)CCC2
InChIInChI=1S/C29H37N9O2S/c1-29(2,3)40-28(39)38-19-9-10-20(38)15-36(14-19)27-31-12-22-25(34-27)37(17-32-22)13-18-7-6-8-23-24(18)21(11-30)26(41-23)33-16-35(4)5/h12,16-20H,6-10,13-15H2,1-5H3/b33-16+
InChIKeyCNOWAVRXJXNCHL-MHDJOFBISA-N
XLogP4.69
TPSA115.77 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.74
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl 3-[9-[[3-cyano-2-[(E)-dimethylaminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methyl]purin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[(4S)-4-[(2Z)-2-[amino-[2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]methylidene]pentanoyl]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
CID 168910264
tert-butyl (2S,6S)-4-[2-[5-[(4S)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2-thiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 162494780
tert-butyl 4-[6-[5-[(4S)-3-cyano-2-(dimethylaminomethylideneamino)-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(1S)-1-[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate
CID 174082343
tert-butyl (3R)-4-[2-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]prop-2-ynoyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 162494699
tert-butyl 7-[2-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]prop-2-ynoyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 162494797
tert-butyl (1R,10R)-7-cyano-6-(dimethylaminomethylideneamino)-9-oxa-2,4,13-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-13-carboxylate
CID 171095729
tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(5-iodopyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-chloro-5-iodopyrimidine;3-(5-ethynylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane;methane
CID 160681315
tert-butyl 3-[6-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-cyano-4-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 146349654
tert-butyl 4-[2-[5-[(4S)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2-thiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate
CID 162494768
tert-butyl 3-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 172880498
tert-butyl 3-[4-[3-cyano-2-[(E)-dimethylaminomethylideneamino]-5-fluoro-1-benzofuran-4-yl]-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 178038071
tert-butyl (1S,5R)-3-(2-chloro-6-methylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 156777026

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[9-[[3-cyano-2-[(E)-dimethylaminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methyl]purin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[9-[[3-cyano-2-[(E)-dimethylaminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methyl]purin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 178012310) is tert-butyl 3-[9-[[3-cyano-2-[(E)-dimethylaminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methyl]purin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[9-[[3-cyano-2-[(E)-dimethylaminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methyl]purin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[9-[[3-cyano-2-[(E)-dimethylaminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methyl]purin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CN(C)/C=N/c1sc2c(c1C#N)C(Cn1cnc3cnc(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)nc31)CCC2.
What is the InChIKey of tert-butyl 3-[9-[[3-cyano-2-[(E)-dimethylaminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methyl]purin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is CNOWAVRXJXNCHL-MHDJOFBISA-N. The full InChI is InChI=1S/C29H37N9O2S/c1-29(2,3)40-28(39)38-19-9-10-20(38)15-36(14-19)27-31-12-22-25(34-27)37(17-32-22)13-18-7-6-8-23-24(18)21(11-30)26(41-23)33-16-35(4)5/h12,16-20H,6-10,13-15H2,1-5H3/b33-16+.
What are the key properties of tert-butyl 3-[9-[[3-cyano-2-[(E)-dimethylaminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methyl]purin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[9-[[3-cyano-2-[(E)-dimethylaminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methyl]purin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 575.74 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[9-[[3-cyano-2-[(E)-dimethylaminomethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methyl]purin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 178012310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).