2-(dimethylamino)-1-[5-methoxy-6-[[4-(2-propan-2-ylsulfanylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone

C28H32N6O2S2 — CID 138721256

IUPAC2-(dimethylamino)-1-[5-methoxy-6-[[4-(2-propan-2-ylsulfanylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone
SMILESCOc1cc2c(cc1Nc1nc(Nc3ccccc3SC(C)C)c3sccc3n1)N(C(=O)CN(C)C)CC2
InChIInChI=1S/C28H32N6O2S2/c1-17(2)38-24-9-7-6-8-19(24)29-27-26-20(11-13-37-26)30-28(32-27)31-21-15-22-18(14-23(21)36-5)10-12-34(22)25(35)16-33(3)4/h6-9,11,13-15,17H,10,12,16H2,1-5H3,(H2,29,30,31,32)
InChIKeyXSJJETNYRBKRKP-UHFFFAOYSA-N
MW548.74 g/mol
LogP6.14
Rot. Bonds9

About 2-(dimethylamino)-1-[5-methoxy-6-[[4-(2-propan-2-ylsulfanylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone

2-(dimethylamino)-1-[5-methoxy-6-[[4-(2-propan-2-ylsulfanylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone (PubChem CID 138721256) has the molecular formula C28H32N6O2S2 and a molecular weight of 548.74 g/mol. Its IUPAC name is 2-(dimethylamino)-1-[5-methoxy-6-[[4-(2-propan-2-ylsulfanylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name2-(dimethylamino)-1-[5-methoxy-6-[[4-(2-propan-2-ylsulfanylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone
PubChem CID138721256
Molecular FormulaC28H32N6O2S2
Molecular Weight548.74 g/mol
Exact Mass548.20
IUPAC Name2-(dimethylamino)-1-[5-methoxy-6-[[4-(2-propan-2-ylsulfanylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone
SMILESCOc1cc2c(cc1Nc1nc(Nc3ccccc3SC(C)C)c3sccc3n1)N(C(=O)CN(C)C)CC2
InChIInChI=1S/C28H32N6O2S2/c1-17(2)38-24-9-7-6-8-19(24)29-27-26-20(11-13-37-26)30-28(32-27)31-21-15-22-18(14-23(21)36-5)10-12-34(22)25(35)16-33(3)4/h6-9,11,13-15,17H,10,12,16H2,1-5H3,(H2,29,30,31,32)
InChIKeyXSJJETNYRBKRKP-UHFFFAOYSA-N
XLogP6.14
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.74
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-(dimethylamino)-1-[5-methoxy-6-[[4-(2-propan-2-ylsulfanylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone with MolForge

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Related Compounds

N-[3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 139306236
methyl 3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-5-fluoropyrimidin-4-yl]amino]thiophene-2-carboxylate
CID 162672608
methyl 3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate
CID 162643440
2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
CID 59442003
2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-methylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 138721124
2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7-sulfanylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-propan-2-ylbenzamide
CID 143761131
2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide
CID 59441745
2-N-(4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 142284881
5-methoxy-6-[[4-[[(2E,4E)-4-methylsulfanylhexa-2,4-dien-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindole-1-carbaldehyde
CID 142284854
2-(dimethylamino)-N-[4-methoxy-3-[[4-(2-propan-2-ylsulfonylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]acetamide
CID 138721923
2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[2-(methylsulfanylamino)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
CID 138721309
3-[[2-[[1-[(2S)-2-(dimethylamino)propanoyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide
CID 70897278

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-[5-methoxy-6-[[4-(2-propan-2-ylsulfanylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 2-(dimethylamino)-1-[5-methoxy-6-[[4-(2-propan-2-ylsulfanylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone (CID 138721256) is 2-(dimethylamino)-1-[5-methoxy-6-[[4-(2-propan-2-ylsulfanylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 2-(dimethylamino)-1-[5-methoxy-6-[[4-(2-propan-2-ylsulfanylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 2-(dimethylamino)-1-[5-methoxy-6-[[4-(2-propan-2-ylsulfanylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone is COc1cc2c(cc1Nc1nc(Nc3ccccc3SC(C)C)c3sccc3n1)N(C(=O)CN(C)C)CC2.
What is the InChIKey of 2-(dimethylamino)-1-[5-methoxy-6-[[4-(2-propan-2-ylsulfanylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is XSJJETNYRBKRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2S2/c1-17(2)38-24-9-7-6-8-19(24)29-27-26-20(11-13-37-26)30-28(32-27)31-21-15-22-18(14-23(21)36-5)10-12-34(22)25(35)16-33(3)4/h6-9,11,13-15,17H,10,12,16H2,1-5H3,(H2,29,30,31,32).
What are the key properties of 2-(dimethylamino)-1-[5-methoxy-6-[[4-(2-propan-2-ylsulfanylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone?
2-(dimethylamino)-1-[5-methoxy-6-[[4-(2-propan-2-ylsulfanylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 548.74 g/mol, XLogP of 6.14, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-[5-methoxy-6-[[4-(2-propan-2-ylsulfanylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 138721256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).