2-[4-[2-[(6-carbamoyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]piperidin-1-yl]ethyl acetate

C23H26FN5O4S — CID 46182390

IUPAC2-[4-[2-[(6-carbamoyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]piperidin-1-yl]ethyl acetate
SMILESCC(=O)OCCN1CCC(Oc2cc(F)ccc2Nc2ncnc3sc(C(N)=O)c(C)c23)CC1
InChIInChI=1S/C23H26FN5O4S/c1-13-19-22(26-12-27-23(19)34-20(13)21(25)31)28-17-4-3-15(24)11-18(17)33-16-5-7-29(8-6-16)9-10-32-14(2)30/h3-4,11-12,16H,5-10H2,1-2H3,(H2,25,31)(H,26,27,28)
InChIKeyAPDUSYLECXFNBE-UHFFFAOYSA-N
MW487.56 g/mol
LogP3.39
Rot. Bonds8

About 2-[4-[2-[(6-carbamoyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]piperidin-1-yl]ethyl acetate

2-[4-[2-[(6-carbamoyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]piperidin-1-yl]ethyl acetate (PubChem CID 46182390) has the molecular formula C23H26FN5O4S and a molecular weight of 487.56 g/mol. Its IUPAC name is 2-[4-[2-[(6-carbamoyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]piperidin-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[4-[2-[(6-carbamoyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]piperidin-1-yl]ethyl acetate
PubChem CID46182390
Molecular FormulaC23H26FN5O4S
Molecular Weight487.56 g/mol
Exact Mass487.17
IUPAC Name2-[4-[2-[(6-carbamoyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]piperidin-1-yl]ethyl acetate
SMILESCC(=O)OCCN1CCC(Oc2cc(F)ccc2Nc2ncnc3sc(C(N)=O)c(C)c23)CC1
InChIInChI=1S/C23H26FN5O4S/c1-13-19-22(26-12-27-23(19)34-20(13)21(25)31)28-17-4-3-15(24)11-18(17)33-16-5-7-29(8-6-16)9-10-32-14(2)30/h3-4,11-12,16H,5-10H2,1-2H3,(H2,25,31)(H,26,27,28)
InChIKeyAPDUSYLECXFNBE-UHFFFAOYSA-N
XLogP3.39
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-[2-[1-(2-aminoethyl)piperidin-4-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 46182389
4-[4-fluoro-2-[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 46182443
4-[4-fluoro-2-[(1S,3S)-3-hydroxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 67390263
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-[4-fluoro-2-(4-morpholin-4-ylcyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 58421528
4-[2-[(1S,2S)-2-aminocyclopentyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 58421738
4-[4-fluoro-2-(2-hydroxycyclopentyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 76781884
4-[4-fluoro-2-[(3S)-pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide;hydrochloride
CID 67395280
4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 58421486
ethyl 4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58421501
ethyl 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 123436766

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(6-carbamoyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]piperidin-1-yl]ethyl acetate?
The IUPAC name of 2-[4-[2-[(6-carbamoyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]piperidin-1-yl]ethyl acetate (CID 46182390) is 2-[4-[2-[(6-carbamoyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]piperidin-1-yl]ethyl acetate.
What is the SMILES notation for 2-[4-[2-[(6-carbamoyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]piperidin-1-yl]ethyl acetate?
The canonical SMILES for 2-[4-[2-[(6-carbamoyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]piperidin-1-yl]ethyl acetate is CC(=O)OCCN1CCC(Oc2cc(F)ccc2Nc2ncnc3sc(C(N)=O)c(C)c23)CC1.
What is the InChIKey of 2-[4-[2-[(6-carbamoyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]piperidin-1-yl]ethyl acetate?
The InChIKey is APDUSYLECXFNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O4S/c1-13-19-22(26-12-27-23(19)34-20(13)21(25)31)28-17-4-3-15(24)11-18(17)33-16-5-7-29(8-6-16)9-10-32-14(2)30/h3-4,11-12,16H,5-10H2,1-2H3,(H2,25,31)(H,26,27,28).
What are the key properties of 2-[4-[2-[(6-carbamoyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]piperidin-1-yl]ethyl acetate?
2-[4-[2-[(6-carbamoyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]piperidin-1-yl]ethyl acetate has a molecular weight of 487.56 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(6-carbamoyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]piperidin-1-yl]ethyl acetate is sourced from PubChem (CID 46182390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).