4-fluoro-5-methyl-2-(N-[4-[(1-methylpiperidin-4-yl)amino]cyclohexyl]oxyanilino)thieno[2,3-d]pyrimidine-6-carboxamide

C26H33FN6O2S — CID 118234925

IUPAC4-fluoro-5-methyl-2-(N-[4-[(1-methylpiperidin-4-yl)amino]cyclohexyl]oxyanilino)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(N)=O)sc2nc(N(OC3CCC(NC4CCN(C)CC4)CC3)c3ccccc3)nc(F)c12
InChIInChI=1S/C26H33FN6O2S/c1-16-21-23(27)30-26(31-25(21)36-22(16)24(28)34)33(19-6-4-3-5-7-19)35-20-10-8-17(9-11-20)29-18-12-14-32(2)15-13-18/h3-7,17-18,20,29H,8-15H2,1-2H3,(H2,28,34)
InChIKeySVICRMCYGNGSEI-UHFFFAOYSA-N
MW512.66 g/mol
LogP4.30
Rot. Bonds7

About 4-fluoro-5-methyl-2-(N-[4-[(1-methylpiperidin-4-yl)amino]cyclohexyl]oxyanilino)thieno[2,3-d]pyrimidine-6-carboxamide

4-fluoro-5-methyl-2-(N-[4-[(1-methylpiperidin-4-yl)amino]cyclohexyl]oxyanilino)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 118234925) has the molecular formula C26H33FN6O2S and a molecular weight of 512.66 g/mol. Its IUPAC name is 4-fluoro-5-methyl-2-(N-[4-[(1-methylpiperidin-4-yl)amino]cyclohexyl]oxyanilino)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-fluoro-5-methyl-2-(N-[4-[(1-methylpiperidin-4-yl)amino]cyclohexyl]oxyanilino)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID118234925
Molecular FormulaC26H33FN6O2S
Molecular Weight512.66 g/mol
Exact Mass512.24
IUPAC Name4-fluoro-5-methyl-2-(N-[4-[(1-methylpiperidin-4-yl)amino]cyclohexyl]oxyanilino)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(N)=O)sc2nc(N(OC3CCC(NC4CCN(C)CC4)CC3)c3ccccc3)nc(F)c12
InChIInChI=1S/C26H33FN6O2S/c1-16-21-23(27)30-26(31-25(21)36-22(16)24(28)34)33(19-6-4-3-5-7-19)35-20-10-8-17(9-11-20)29-18-12-14-32(2)15-13-18/h3-7,17-18,20,29H,8-15H2,1-2H3,(H2,28,34)
InChIKeySVICRMCYGNGSEI-UHFFFAOYSA-N
XLogP4.30
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.66
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,5-dimethyl-4-[[(1R)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 52502378
ethyl 4-[[1-(2-fluorobenzoyl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 55828940
1-methyl-N-(4-phenylcyclohexyl)piperidin-4-amine
CID 43215929
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 18157740
5-[4-(N-[(1-methylpiperidin-4-yl)amino]anilino)-1H-pyrazol-5-yl]thiophene-2-carboxamide
CID 175367380
N-(1-methylpiperidin-4-yl)-N-phenylacetamide
CID 527022
3-amino-4-methoxy-5-[(1-methylpiperidin-4-yl)amino]thiophene-2-carboxamide
CID 103427445
4-amino-2-(cyclopropylamino)-N-(1-methylpiperidin-4-yl)-1,3-thiazole-5-carboxamide
CID 116669844
4-[2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 58413013
4-[4-fluoro-2-[3-(methylamino)cyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 67389956
4-[2-[1-(2-aminoethyl)piperidin-4-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 46182389
3,5-dimethyl-4-oxo-2-piperazin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 39163578

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methyl-2-(N-[4-[(1-methylpiperidin-4-yl)amino]cyclohexyl]oxyanilino)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-fluoro-5-methyl-2-(N-[4-[(1-methylpiperidin-4-yl)amino]cyclohexyl]oxyanilino)thieno[2,3-d]pyrimidine-6-carboxamide (CID 118234925) is 4-fluoro-5-methyl-2-(N-[4-[(1-methylpiperidin-4-yl)amino]cyclohexyl]oxyanilino)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-fluoro-5-methyl-2-(N-[4-[(1-methylpiperidin-4-yl)amino]cyclohexyl]oxyanilino)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-fluoro-5-methyl-2-(N-[4-[(1-methylpiperidin-4-yl)amino]cyclohexyl]oxyanilino)thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(N)=O)sc2nc(N(OC3CCC(NC4CCN(C)CC4)CC3)c3ccccc3)nc(F)c12.
What is the InChIKey of 4-fluoro-5-methyl-2-(N-[4-[(1-methylpiperidin-4-yl)amino]cyclohexyl]oxyanilino)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is SVICRMCYGNGSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN6O2S/c1-16-21-23(27)30-26(31-25(21)36-22(16)24(28)34)33(19-6-4-3-5-7-19)35-20-10-8-17(9-11-20)29-18-12-14-32(2)15-13-18/h3-7,17-18,20,29H,8-15H2,1-2H3,(H2,28,34).
What are the key properties of 4-fluoro-5-methyl-2-(N-[4-[(1-methylpiperidin-4-yl)amino]cyclohexyl]oxyanilino)thieno[2,3-d]pyrimidine-6-carboxamide?
4-fluoro-5-methyl-2-(N-[4-[(1-methylpiperidin-4-yl)amino]cyclohexyl]oxyanilino)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 512.66 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methyl-2-(N-[4-[(1-methylpiperidin-4-yl)amino]cyclohexyl]oxyanilino)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 118234925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).