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

C27H31N7O3S — CID 162663144

IUPACmethyl 3-[[5-cyano-2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCC(N4CCCC4)CC3)cc2OC)ncc1C#N
InChIInChI=1S/C27H31N7O3S/c1-36-23-15-20(34-12-7-19(8-13-34)33-10-3-4-11-33)5-6-21(23)31-27-29-17-18(16-28)25(32-27)30-22-9-14-38-24(22)26(35)37-2/h5-6,9,14-15,17,19H,3-4,7-8,10-13H2,1-2H3,(H2,29,30,31,32)
InChIKeyFOXHMOCMCJIDJP-UHFFFAOYSA-N
MW533.66 g/mol
LogP4.76
Rot. Bonds8

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

methyl 3-[[5-cyano-2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate (PubChem CID 162663144) has the molecular formula C27H31N7O3S and a molecular weight of 533.66 g/mol. Its IUPAC name is methyl 3-[[5-cyano-2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[5-cyano-2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate
PubChem CID162663144
Molecular FormulaC27H31N7O3S
Molecular Weight533.66 g/mol
Exact Mass533.22
IUPAC Namemethyl 3-[[5-cyano-2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCC(N4CCCC4)CC3)cc2OC)ncc1C#N
InChIInChI=1S/C27H31N7O3S/c1-36-23-15-20(34-12-7-19(8-13-34)33-10-3-4-11-33)5-6-21(23)31-27-29-17-18(16-28)25(32-27)30-22-9-14-38-24(22)26(35)37-2/h5-6,9,14-15,17,19H,3-4,7-8,10-13H2,1-2H3,(H2,29,30,31,32)
InChIKeyFOXHMOCMCJIDJP-UHFFFAOYSA-N
XLogP4.76
TPSA115.64 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.66
LogP ≤ 54.76
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-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[5-cyano-2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate (CID 162663144) is methyl 3-[[5-cyano-2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[5-cyano-2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[5-cyano-2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCC(N4CCCC4)CC3)cc2OC)ncc1C#N.
What is the InChIKey of methyl 3-[[5-cyano-2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate?
The InChIKey is FOXHMOCMCJIDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3S/c1-36-23-15-20(34-12-7-19(8-13-34)33-10-3-4-11-33)5-6-21(23)31-27-29-17-18(16-28)25(32-27)30-22-9-14-38-24(22)26(35)37-2/h5-6,9,14-15,17,19H,3-4,7-8,10-13H2,1-2H3,(H2,29,30,31,32).
What are the key properties of methyl 3-[[5-cyano-2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate?
methyl 3-[[5-cyano-2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate has a molecular weight of 533.66 g/mol, XLogP of 4.76, 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-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 162663144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).