methyl 3-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-2-carboxylate

C27H31F3N6O3S — CID 162667637

IUPACmethyl 3-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCC(N4CCCC4)CC3)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C27H31F3N6O3S/c1-38-22-15-18(36-12-7-17(8-13-36)35-10-3-4-11-35)5-6-20(22)33-26-31-16-19(27(28,29)30)24(34-26)32-21-9-14-40-23(21)25(37)39-2/h5-6,9,14-17H,3-4,7-8,10-13H2,1-2H3,(H2,31,32,33,34)
InChIKeyAKPUWBRSECFONU-UHFFFAOYSA-N
MW576.65 g/mol
LogP5.90
Rot. Bonds8

About methyl 3-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-2-carboxylate

methyl 3-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-2-carboxylate (PubChem CID 162667637) has the molecular formula C27H31F3N6O3S and a molecular weight of 576.65 g/mol. Its IUPAC name is methyl 3-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-2-carboxylate
PubChem CID162667637
Molecular FormulaC27H31F3N6O3S
Molecular Weight576.65 g/mol
Exact Mass576.21
IUPAC Namemethyl 3-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCC(N4CCCC4)CC3)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C27H31F3N6O3S/c1-38-22-15-18(36-12-7-17(8-13-36)35-10-3-4-11-35)5-6-20(22)33-26-31-16-19(27(28,29)30)24(34-26)32-21-9-14-40-23(21)25(37)39-2/h5-6,9,14-17H,3-4,7-8,10-13H2,1-2H3,(H2,31,32,33,34)
InChIKeyAKPUWBRSECFONU-UHFFFAOYSA-N
XLogP5.90
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.65
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-2-carboxylate (CID 162667637) is methyl 3-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCC(N4CCCC4)CC3)cc2OC)ncc1C(F)(F)F.
What is the InChIKey of methyl 3-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-2-carboxylate?
The InChIKey is AKPUWBRSECFONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O3S/c1-38-22-15-18(36-12-7-17(8-13-36)35-10-3-4-11-35)5-6-20(22)33-26-31-16-19(27(28,29)30)24(34-26)32-21-9-14-40-23(21)25(37)39-2/h5-6,9,14-17H,3-4,7-8,10-13H2,1-2H3,(H2,31,32,33,34).
What are the key properties of methyl 3-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-2-carboxylate has a molecular weight of 576.65 g/mol, XLogP of 5.90, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 162667637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).