ethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C24H20FN5O2S — CID 141400550

IUPACethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c2c1C
InChIInChI=1S/C24H20FN5O2S/c1-3-32-24(31)21-14(2)20-22(26-13-27-23(20)33-21)29-18-7-8-19-16(10-18)11-28-30(19)12-15-5-4-6-17(25)9-15/h4-11,13H,3,12H2,1-2H3,(H,26,27,29)
InChIKeyRLURDTOITGUMQY-UHFFFAOYSA-N
MW461.52 g/mol
LogP5.46
Rot. Bonds6

About ethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 141400550) has the molecular formula C24H20FN5O2S and a molecular weight of 461.52 g/mol. Its IUPAC name is ethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID141400550
Molecular FormulaC24H20FN5O2S
Molecular Weight461.52 g/mol
Exact Mass461.13
IUPAC Nameethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c2c1C
InChIInChI=1S/C24H20FN5O2S/c1-3-32-24(31)21-14(2)20-22(26-13-27-23(20)33-21)29-18-7-8-19-16(10-18)11-28-30(19)12-15-5-4-6-17(25)9-15/h4-11,13H,3,12H2,1-2H3,(H,26,27,29)
InChIKeyRLURDTOITGUMQY-UHFFFAOYSA-N
XLogP5.46
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

4-[[1-(Phenylmethyl)-1h-indazol-5-yl]amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid ethyl ester
CID 23589545
Ethyl 4-[(1-benzylindazol-5-yl)amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 23646541
Ethyl 4-[(4-fluorophenyl)amino]-5-methylthieno[2,3-D]pyrimidine-6-carboxylate hydrochloride
CID 709073
Ethyl 2,5-dimethyl-4-(2-pyridin-2-ylethylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2432977
Methyl 4-(4-fluoro-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 68233509
4-{[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 56702541
5-methyl-4-{[1-(1-methyl-1H-pyrazol-5-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 56708224
N-(4-fluorophenyl)-5-methyl-6-(5-phenyl-1,3,4-oxadiazol-2-yl)thieno[2,3-d]pyrimidin-4-amine
CID 71452996
N-(2,4-difluorophenyl)-5-methyl-6-(5-phenyl-1,3,4-oxadiazol-2-yl)thieno[2,3-d]pyrimidin-4-amine
CID 71456498
Ethyl 5-methyl-4-[(1-methylpyrazol-3-yl)amino]-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 16258499
Ethyl 4-[(3-fluoro-4-methylphenyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 3693247
Ethyl 4-(5-fluoro-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 3693859

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 141400550) is ethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c2c1C.
What is the InChIKey of ethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is RLURDTOITGUMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O2S/c1-3-32-24(31)21-14(2)20-22(26-13-27-23(20)33-21)29-18-7-8-19-16(10-18)11-28-30(19)12-15-5-4-6-17(25)9-15/h4-11,13H,3,12H2,1-2H3,(H,26,27,29).
What are the key properties of ethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 461.52 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 141400550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).