cyclohexyl 5-methyl-4-(2-propan-2-ylanilino)thieno[2,3-d]pyrimidine-6-carboxylate

C23H27N3O2S — CID 28695523

IUPACcyclohexyl 5-methyl-4-(2-propan-2-ylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OC2CCCCC2)sc2ncnc(Nc3ccccc3C(C)C)c12
InChIInChI=1S/C23H27N3O2S/c1-14(2)17-11-7-8-12-18(17)26-21-19-15(3)20(29-22(19)25-13-24-21)23(27)28-16-9-5-4-6-10-16/h7-8,11-14,16H,4-6,9-10H2,1-3H3,(H,24,25,26)
InChIKeySPNJONYNQCAMJS-UHFFFAOYSA-N
MW409.56 g/mol
LogP6.36
Rot. Bonds5

About cyclohexyl 5-methyl-4-(2-propan-2-ylanilino)thieno[2,3-d]pyrimidine-6-carboxylate

cyclohexyl 5-methyl-4-(2-propan-2-ylanilino)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 28695523) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is cyclohexyl 5-methyl-4-(2-propan-2-ylanilino)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namecyclohexyl 5-methyl-4-(2-propan-2-ylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID28695523
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Namecyclohexyl 5-methyl-4-(2-propan-2-ylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OC2CCCCC2)sc2ncnc(Nc3ccccc3C(C)C)c12
InChIInChI=1S/C23H27N3O2S/c1-14(2)17-11-7-8-12-18(17)26-21-19-15(3)20(29-22(19)25-13-24-21)23(27)28-16-9-5-4-6-10-16/h7-8,11-14,16H,4-6,9-10H2,1-3H3,(H,24,25,26)
InChIKeySPNJONYNQCAMJS-UHFFFAOYSA-N
XLogP6.36
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.56
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

cyclohexyl 4-(2,5-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009661
cyclohexyl 5-methyl-4-(4-phenylmethoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 21012172
cyclohexyl 4-(3,4-dichloroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009550
[4-[(6-cyclohexyloxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]arsonic acid
CID 112501335
cyclohexyl 5-methyl-4-(2,4,6-trichloroanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 110659897
cyclohexyl 5-methyl-4-(4-sulfamoylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 21011150
cyclohexyl 4-(3-bromo-4-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21012273
cyclohexyl 4-(3-aminopropylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28851124
methyl 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 123463786
ethyl 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 123436766
ethyl 4-(2-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21011468
2-methylpropyl 5-methyl-4-(2-phenoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 28695603

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 5-methyl-4-(2-propan-2-ylanilino)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of cyclohexyl 5-methyl-4-(2-propan-2-ylanilino)thieno[2,3-d]pyrimidine-6-carboxylate (CID 28695523) is cyclohexyl 5-methyl-4-(2-propan-2-ylanilino)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for cyclohexyl 5-methyl-4-(2-propan-2-ylanilino)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for cyclohexyl 5-methyl-4-(2-propan-2-ylanilino)thieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OC2CCCCC2)sc2ncnc(Nc3ccccc3C(C)C)c12.
What is the InChIKey of cyclohexyl 5-methyl-4-(2-propan-2-ylanilino)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is SPNJONYNQCAMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-14(2)17-11-7-8-12-18(17)26-21-19-15(3)20(29-22(19)25-13-24-21)23(27)28-16-9-5-4-6-10-16/h7-8,11-14,16H,4-6,9-10H2,1-3H3,(H,24,25,26).
What are the key properties of cyclohexyl 5-methyl-4-(2-propan-2-ylanilino)thieno[2,3-d]pyrimidine-6-carboxylate?
cyclohexyl 5-methyl-4-(2-propan-2-ylanilino)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 409.56 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 5-methyl-4-(2-propan-2-ylanilino)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 28695523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).