methyl 4-[4-fluoro-2-[(3S)-1-propan-2-yloxycarbonylpiperidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C24H27FN4O5S — CID 67395443

IUPACmethyl 4-[4-fluoro-2-[(3S)-1-propan-2-yloxycarbonylpiperidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2ncnc(Nc3ccc(F)cc3O[C@H]3CCCN(C(=O)OC(C)C)C3)c2c1C
InChIInChI=1S/C24H27FN4O5S/c1-13(2)33-24(31)29-9-5-6-16(11-29)34-18-10-15(25)7-8-17(18)28-21-19-14(3)20(23(30)32-4)35-22(19)27-12-26-21/h7-8,10,12-13,16H,5-6,9,11H2,1-4H3,(H,26,27,28)/t16-/m0/s1
InChIKeyPQBOBUIJNJKQHG-INIZCTEOSA-N
MW502.57 g/mol
LogP5.06
Rot. Bonds6

About methyl 4-[4-fluoro-2-[(3S)-1-propan-2-yloxycarbonylpiperidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

methyl 4-[4-fluoro-2-[(3S)-1-propan-2-yloxycarbonylpiperidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 67395443) has the molecular formula C24H27FN4O5S and a molecular weight of 502.57 g/mol. Its IUPAC name is methyl 4-[4-fluoro-2-[(3S)-1-propan-2-yloxycarbonylpiperidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-fluoro-2-[(3S)-1-propan-2-yloxycarbonylpiperidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID67395443
Molecular FormulaC24H27FN4O5S
Molecular Weight502.57 g/mol
Exact Mass502.17
IUPAC Namemethyl 4-[4-fluoro-2-[(3S)-1-propan-2-yloxycarbonylpiperidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2ncnc(Nc3ccc(F)cc3O[C@H]3CCCN(C(=O)OC(C)C)C3)c2c1C
InChIInChI=1S/C24H27FN4O5S/c1-13(2)33-24(31)29-9-5-6-16(11-29)34-18-10-15(25)7-8-17(18)28-21-19-14(3)20(23(30)32-4)35-22(19)27-12-26-21/h7-8,10,12-13,16H,5-6,9,11H2,1-4H3,(H,26,27,28)/t16-/m0/s1
InChIKeyPQBOBUIJNJKQHG-INIZCTEOSA-N
XLogP5.06
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 67396287
methyl 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 123463786
methyl 4-[4-fluoro-2-[(1S,3S)-3-hydroxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 131731623
methyl 4-[4-fluoro-2-[(1S,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 140567670
methyl 5-methyl-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxy-4-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 67395709
tert-butyl 3-[2-[[6-(dihydroxymethyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]-5-fluorophenoxy]piperidine-1-carboxylate
CID 123831593
4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 67396573
ethyl 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 123436766
methyl 4-[4-fluoro-2-[(3R)-pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58413134
methyl 4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58413295
methyl 4-[4-fluoro-2-[(1R,2S)-2-hydroxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58421639
ethyl 4-[4-fluoro-2-[(1R,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58421621

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-fluoro-2-[(3S)-1-propan-2-yloxycarbonylpiperidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 4-[4-fluoro-2-[(3S)-1-propan-2-yloxycarbonylpiperidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 67395443) is methyl 4-[4-fluoro-2-[(3S)-1-propan-2-yloxycarbonylpiperidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 4-[4-fluoro-2-[(3S)-1-propan-2-yloxycarbonylpiperidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 4-[4-fluoro-2-[(3S)-1-propan-2-yloxycarbonylpiperidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2ncnc(Nc3ccc(F)cc3O[C@H]3CCCN(C(=O)OC(C)C)C3)c2c1C.
What is the InChIKey of methyl 4-[4-fluoro-2-[(3S)-1-propan-2-yloxycarbonylpiperidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is PQBOBUIJNJKQHG-INIZCTEOSA-N. The full InChI is InChI=1S/C24H27FN4O5S/c1-13(2)33-24(31)29-9-5-6-16(11-29)34-18-10-15(25)7-8-17(18)28-21-19-14(3)20(23(30)32-4)35-22(19)27-12-26-21/h7-8,10,12-13,16H,5-6,9,11H2,1-4H3,(H,26,27,28)/t16-/m0/s1.
What are the key properties of methyl 4-[4-fluoro-2-[(3S)-1-propan-2-yloxycarbonylpiperidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
methyl 4-[4-fluoro-2-[(3S)-1-propan-2-yloxycarbonylpiperidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 502.57 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-fluoro-2-[(3S)-1-propan-2-yloxycarbonylpiperidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 67395443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).