4-[4-fluoro-2-[3-(methylamino)cyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

C21H24FN5O2S — CID 67389956

IUPAC4-[4-fluoro-2-[3-(methylamino)cyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCNC1CCCC(Oc2cc(F)ccc2Nc2ncnc3sc(C(N)=O)c(C)c23)C1
InChIInChI=1S/C21H24FN5O2S/c1-11-17-20(25-10-26-21(17)30-18(11)19(23)28)27-15-7-6-12(22)8-16(15)29-14-5-3-4-13(9-14)24-2/h6-8,10,13-14,24H,3-5,9H2,1-2H3,(H2,23,28)(H,25,26,27)
InChIKeyRWCOGWYBDJIOOC-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.89
Rot. Bonds6

About 4-[4-fluoro-2-[3-(methylamino)cyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

4-[4-fluoro-2-[3-(methylamino)cyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 67389956) has the molecular formula C21H24FN5O2S and a molecular weight of 429.52 g/mol. Its IUPAC name is 4-[4-fluoro-2-[3-(methylamino)cyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[4-fluoro-2-[3-(methylamino)cyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID67389956
Molecular FormulaC21H24FN5O2S
Molecular Weight429.52 g/mol
Exact Mass429.16
IUPAC Name4-[4-fluoro-2-[3-(methylamino)cyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCNC1CCCC(Oc2cc(F)ccc2Nc2ncnc3sc(C(N)=O)c(C)c23)C1
InChIInChI=1S/C21H24FN5O2S/c1-11-17-20(25-10-26-21(17)30-18(11)19(23)28)27-15-7-6-12(22)8-16(15)29-14-5-3-4-13(9-14)24-2/h6-8,10,13-14,24H,3-5,9H2,1-2H3,(H2,23,28)(H,25,26,27)
InChIKeyRWCOGWYBDJIOOC-UHFFFAOYSA-N
XLogP3.89
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[4-fluoro-2-[3-(methylamino)cyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-[3-(methylamino)cyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[4-fluoro-2-[3-(methylamino)cyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (CID 67389956) is 4-[4-fluoro-2-[3-(methylamino)cyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[4-fluoro-2-[3-(methylamino)cyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[4-fluoro-2-[3-(methylamino)cyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is CNC1CCCC(Oc2cc(F)ccc2Nc2ncnc3sc(C(N)=O)c(C)c23)C1.
What is the InChIKey of 4-[4-fluoro-2-[3-(methylamino)cyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is RWCOGWYBDJIOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2S/c1-11-17-20(25-10-26-21(17)30-18(11)19(23)28)27-15-7-6-12(22)8-16(15)29-14-5-3-4-13(9-14)24-2/h6-8,10,13-14,24H,3-5,9H2,1-2H3,(H2,23,28)(H,25,26,27).
What are the key properties of 4-[4-fluoro-2-[3-(methylamino)cyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
4-[4-fluoro-2-[3-(methylamino)cyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 429.52 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-[3-(methylamino)cyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 67389956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).