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

C25H29N7O3S — CID 162665478

IUPACmethyl 3-[[5-cyano-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)ncc1C#N
InChIInChI=1S/C25H29N7O3S/c1-31(2)17-7-10-32(11-8-17)18-5-6-19(21(13-18)34-3)29-25-27-15-16(14-26)23(30-25)28-20-9-12-36-22(20)24(33)35-4/h5-6,9,12-13,15,17H,7-8,10-11H2,1-4H3,(H2,27,28,29,30)
InChIKeyBPWOAWXCTUHHRX-UHFFFAOYSA-N
MW507.62 g/mol
LogP4.22
Rot. Bonds8

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

methyl 3-[[5-cyano-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate (PubChem CID 162665478) has the molecular formula C25H29N7O3S and a molecular weight of 507.62 g/mol. Its IUPAC name is methyl 3-[[5-cyano-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[5-cyano-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate
PubChem CID162665478
Molecular FormulaC25H29N7O3S
Molecular Weight507.62 g/mol
Exact Mass507.21
IUPAC Namemethyl 3-[[5-cyano-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)ncc1C#N
InChIInChI=1S/C25H29N7O3S/c1-31(2)17-7-10-32(11-8-17)18-5-6-19(21(13-18)34-3)29-25-27-15-16(14-26)23(30-25)28-20-9-12-36-22(20)24(33)35-4/h5-6,9,12-13,15,17H,7-8,10-11H2,1-4H3,(H2,27,28,29,30)
InChIKeyBPWOAWXCTUHHRX-UHFFFAOYSA-N
XLogP4.22
TPSA115.64 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.62
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-cyano-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[5-cyano-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate (CID 162665478) is methyl 3-[[5-cyano-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-cyano-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[5-cyano-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)ncc1C#N.
What is the InChIKey of methyl 3-[[5-cyano-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate?
The InChIKey is BPWOAWXCTUHHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O3S/c1-31(2)17-7-10-32(11-8-17)18-5-6-19(21(13-18)34-3)29-25-27-15-16(14-26)23(30-25)28-20-9-12-36-22(20)24(33)35-4/h5-6,9,12-13,15,17H,7-8,10-11H2,1-4H3,(H2,27,28,29,30).
What are the key properties of methyl 3-[[5-cyano-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate?
methyl 3-[[5-cyano-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate has a molecular weight of 507.62 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-cyano-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 162665478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).