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

C24H29BrN6O3S — CID 162663571

IUPACmethyl 3-[[5-bromo-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCC(N(C)C)CC3)cc2OC)ncc1Br
InChIInChI=1S/C24H29BrN6O3S/c1-30(2)15-7-10-31(11-8-15)16-5-6-18(20(13-16)33-3)28-24-26-14-17(25)22(29-24)27-19-9-12-35-21(19)23(32)34-4/h5-6,9,12-15H,7-8,10-11H2,1-4H3,(H2,26,27,28,29)
InChIKeyYOJZLNXKODSVJJ-UHFFFAOYSA-N
MW561.51 g/mol
LogP5.11
Rot. Bonds8

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

methyl 3-[[5-bromo-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate (PubChem CID 162663571) has the molecular formula C24H29BrN6O3S and a molecular weight of 561.51 g/mol. Its IUPAC name is methyl 3-[[5-bromo-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[5-bromo-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate
PubChem CID162663571
Molecular FormulaC24H29BrN6O3S
Molecular Weight561.51 g/mol
Exact Mass560.12
IUPAC Namemethyl 3-[[5-bromo-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCC(N(C)C)CC3)cc2OC)ncc1Br
InChIInChI=1S/C24H29BrN6O3S/c1-30(2)15-7-10-31(11-8-15)16-5-6-18(20(13-16)33-3)28-24-26-14-17(25)22(29-24)27-19-9-12-35-21(19)23(32)34-4/h5-6,9,12-15H,7-8,10-11H2,1-4H3,(H2,26,27,28,29)
InChIKeyYOJZLNXKODSVJJ-UHFFFAOYSA-N
XLogP5.11
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.51
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

Methyl 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate
CID 162670845
3-(2-(4-(4-isopropylpiperazin-1-yl)-2-methoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxamide
CID 44581218
Bcl6-IN-6
CID 155549001
Methyl 3-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxylate
CID 162643061
Methyl 3-[[5-fluoro-2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate
CID 162644021
Methyl 3-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]-4-methylthiophene-2-carboxylate
CID 162644423
Methyl 3-[[5-cyano-2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate
CID 162663144
Methyl 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]thiophene-2-carboxylate
CID 162664897
Methyl 2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-nitropyrimidin-4-yl]amino]thiophene-3-carboxylate
CID 162665064
Methyl 3-[[5-cyano-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate
CID 162665478
Methyl 3-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate
CID 162665546
Methyl 2-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-3-carboxylate
CID 162665788

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-bromo-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[5-bromo-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate (CID 162663571) is methyl 3-[[5-bromo-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[5-bromo-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[5-bromo-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCC(N(C)C)CC3)cc2OC)ncc1Br.
What is the InChIKey of methyl 3-[[5-bromo-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate?
The InChIKey is YOJZLNXKODSVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN6O3S/c1-30(2)15-7-10-31(11-8-15)16-5-6-18(20(13-16)33-3)28-24-26-14-17(25)22(29-24)27-19-9-12-35-21(19)23(32)34-4/h5-6,9,12-15H,7-8,10-11H2,1-4H3,(H2,26,27,28,29).
What are the key properties of methyl 3-[[5-bromo-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate?
methyl 3-[[5-bromo-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate has a molecular weight of 561.51 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-bromo-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 162663571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).