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

C25H32N6O3S — CID 162677012

IUPACmethyl 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCC(N(C)C)CC3)cc2OC)ncc1C
InChIInChI=1S/C25H32N6O3S/c1-16-15-26-25(29-23(16)27-20-10-13-35-22(20)24(32)34-5)28-19-7-6-18(14-21(19)33-4)31-11-8-17(9-12-31)30(2)3/h6-7,10,13-15,17H,8-9,11-12H2,1-5H3,(H2,26,27,28,29)
InChIKeyCABIJFMAGGMDJK-UHFFFAOYSA-N
MW496.64 g/mol
LogP4.66
Rot. Bonds8

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

methyl 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxylate (PubChem CID 162677012) has the molecular formula C25H32N6O3S and a molecular weight of 496.64 g/mol. Its IUPAC name is methyl 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxylate
PubChem CID162677012
Molecular FormulaC25H32N6O3S
Molecular Weight496.64 g/mol
Exact Mass496.23
IUPAC Namemethyl 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCC(N(C)C)CC3)cc2OC)ncc1C
InChIInChI=1S/C25H32N6O3S/c1-16-15-26-25(29-23(16)27-20-10-13-35-22(20)24(32)34-5)28-19-7-6-18(14-21(19)33-4)31-11-8-17(9-12-31)30(2)3/h6-7,10,13-15,17H,8-9,11-12H2,1-5H3,(H2,26,27,28,29)
InChIKeyCABIJFMAGGMDJK-UHFFFAOYSA-N
XLogP4.66
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxylate with MolForge

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Related Compounds

CID 162670845
CID 162670845
CID 44581218
CID 44581218
CID 57398439
CID 57398439
CID 155549001
CID 155549001
CID 162643061
CID 162643061
CID 162644021
CID 162644021
CID 162644423
CID 162644423
CID 162663144
CID 162663144
CID 162663571
CID 162663571
CID 162664897
CID 162664897
CID 162665064
CID 162665064
CID 162665478
CID 162665478

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxylate (CID 162677012) is methyl 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCC(N(C)C)CC3)cc2OC)ncc1C.
What is the InChIKey of methyl 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxylate?
The InChIKey is CABIJFMAGGMDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O3S/c1-16-15-26-25(29-23(16)27-20-10-13-35-22(20)24(32)34-5)28-19-7-6-18(14-21(19)33-4)31-11-8-17(9-12-31)30(2)3/h6-7,10,13-15,17H,8-9,11-12H2,1-5H3,(H2,26,27,28,29).
What are the key properties of methyl 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxylate has a molecular weight of 496.64 g/mol, XLogP of 4.66, 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-methylpyrimidin-4-yl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 162677012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).