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

C27H27N3O3S — CID 21012172

IUPACcyclohexyl 5-methyl-4-(4-phenylmethoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OC2CCCCC2)sc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c12
InChIInChI=1S/C27H27N3O3S/c1-18-23-25(30-20-12-14-21(15-13-20)32-16-19-8-4-2-5-9-19)28-17-29-26(23)34-24(18)27(31)33-22-10-6-3-7-11-22/h2,4-5,8-9,12-15,17,22H,3,6-7,10-11,16H2,1H3,(H,28,29,30)
InChIKeyZIDWDQWPRUZFCW-UHFFFAOYSA-N
MW473.60 g/mol
LogP6.81
Rot. Bonds7

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

cyclohexyl 5-methyl-4-(4-phenylmethoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 21012172) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is cyclohexyl 5-methyl-4-(4-phenylmethoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namecyclohexyl 5-methyl-4-(4-phenylmethoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID21012172
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC Namecyclohexyl 5-methyl-4-(4-phenylmethoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OC2CCCCC2)sc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c12
InChIInChI=1S/C27H27N3O3S/c1-18-23-25(30-20-12-14-21(15-13-20)32-16-19-8-4-2-5-9-19)28-17-29-26(23)34-24(18)27(31)33-22-10-6-3-7-11-22/h2,4-5,8-9,12-15,17,22H,3,6-7,10-11,16H2,1H3,(H,28,29,30)
InChIKeyZIDWDQWPRUZFCW-UHFFFAOYSA-N
XLogP6.81
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 4-(4-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009742
[4-[(6-cyclohexyloxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]arsonic acid
CID 112501335
cyclohexyl 5-methyl-4-(4-sulfamoylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 21011150
cyclohexyl 4-(3,4-dichloroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009550
cyclohexyl 4-(3-bromo-4-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21012273
cyclohexyl 5-methyl-4-(2-propan-2-ylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 28695523
cyclohexyl 4-(2,5-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009661
cyclohexyl 5-methyl-4-(2,4,6-trichloroanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 110659897
cyclohexyl 4-(3-aminopropylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28851124
2-methoxyethyl 4-anilino-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21012399
(4-methylpiperazin-1-yl)-[4-(4-phenylmethoxyanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 58774509
ethyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride
CID 2791806

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 5-methyl-4-(4-phenylmethoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of cyclohexyl 5-methyl-4-(4-phenylmethoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate (CID 21012172) is cyclohexyl 5-methyl-4-(4-phenylmethoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for cyclohexyl 5-methyl-4-(4-phenylmethoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for cyclohexyl 5-methyl-4-(4-phenylmethoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OC2CCCCC2)sc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c12.
What is the InChIKey of cyclohexyl 5-methyl-4-(4-phenylmethoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is ZIDWDQWPRUZFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-18-23-25(30-20-12-14-21(15-13-20)32-16-19-8-4-2-5-9-19)28-17-29-26(23)34-24(18)27(31)33-22-10-6-3-7-11-22/h2,4-5,8-9,12-15,17,22H,3,6-7,10-11,16H2,1H3,(H,28,29,30).
What are the key properties of cyclohexyl 5-methyl-4-(4-phenylmethoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate?
cyclohexyl 5-methyl-4-(4-phenylmethoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 473.60 g/mol, XLogP of 6.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 5-methyl-4-(4-phenylmethoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 21012172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).