methyl 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-2-carboxylate

C25H29F3N6O3S — CID 162664897

IUPACmethyl 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCC(N(C)C)CC3)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C25H29F3N6O3S/c1-33(2)15-7-10-34(11-8-15)16-5-6-18(20(13-16)36-3)31-24-29-14-17(25(26,27)28)22(32-24)30-19-9-12-38-21(19)23(35)37-4/h5-6,9,12-15H,7-8,10-11H2,1-4H3,(H2,29,30,31,32)
InChIKeyBGBVLUCCCDASRT-UHFFFAOYSA-N
MW550.61 g/mol
LogP5.37
Rot. Bonds8

About methyl 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-2-carboxylate

methyl 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-2-carboxylate (PubChem CID 162664897) has the molecular formula C25H29F3N6O3S and a molecular weight of 550.61 g/mol. Its IUPAC name is methyl 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-2-carboxylate
PubChem CID162664897
Molecular FormulaC25H29F3N6O3S
Molecular Weight550.61 g/mol
Exact Mass550.20
IUPAC Namemethyl 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCC(N(C)C)CC3)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C25H29F3N6O3S/c1-33(2)15-7-10-34(11-8-15)16-5-6-18(20(13-16)36-3)31-24-29-14-17(25(26,27)28)22(32-24)30-19-9-12-38-21(19)23(35)37-4/h5-6,9,12-15H,7-8,10-11H2,1-4H3,(H2,29,30,31,32)
InChIKeyBGBVLUCCCDASRT-UHFFFAOYSA-N
XLogP5.37
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.61
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-2-carboxylate (CID 162664897) is methyl 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCC(N(C)C)CC3)cc2OC)ncc1C(F)(F)F.
What is the InChIKey of methyl 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-2-carboxylate?
The InChIKey is BGBVLUCCCDASRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O3S/c1-33(2)15-7-10-34(11-8-15)16-5-6-18(20(13-16)36-3)31-24-29-14-17(25(26,27)28)22(32-24)30-19-9-12-38-21(19)23(35)37-4/h5-6,9,12-15H,7-8,10-11H2,1-4H3,(H2,29,30,31,32).
What are the key properties of methyl 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-2-carboxylate has a molecular weight of 550.61 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 162664897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).