(E)-3-[4-[2-[4-(3-aminopiperidin-1-yl)anilino]thieno[2,3-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile

C28H28N6OS — CID 162651305

IUPAC(E)-3-[4-[2-[4-(3-aminopiperidin-1-yl)anilino]thieno[2,3-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCCC(N)C3)cc2)nc2sccc12
InChIInChI=1S/C28H28N6OS/c1-18-15-20(5-3-12-29)16-19(2)25(18)35-26-24-11-14-36-27(24)33-28(32-26)31-22-7-9-23(10-8-22)34-13-4-6-21(30)17-34/h3,5,7-11,14-16,21H,4,6,13,17,30H2,1-2H3,(H,31,32,33)/b5-3+
InChIKeyLYHAJVXVRLCNNZ-HWKANZROSA-N
MW496.64 g/mol
LogP6.31
Rot. Bonds6

About (E)-3-[4-[2-[4-(3-aminopiperidin-1-yl)anilino]thieno[2,3-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile

(E)-3-[4-[2-[4-(3-aminopiperidin-1-yl)anilino]thieno[2,3-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile (PubChem CID 162651305) has the molecular formula C28H28N6OS and a molecular weight of 496.64 g/mol. Its IUPAC name is (E)-3-[4-[2-[4-(3-aminopiperidin-1-yl)anilino]thieno[2,3-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-[2-[4-(3-aminopiperidin-1-yl)anilino]thieno[2,3-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile
PubChem CID162651305
Molecular FormulaC28H28N6OS
Molecular Weight496.64 g/mol
Exact Mass496.20
IUPAC Name(E)-3-[4-[2-[4-(3-aminopiperidin-1-yl)anilino]thieno[2,3-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCCC(N)C3)cc2)nc2sccc12
InChIInChI=1S/C28H28N6OS/c1-18-15-20(5-3-12-29)16-19(2)25(18)35-26-24-11-14-36-27(24)33-28(32-26)31-22-7-9-23(10-8-22)34-13-4-6-21(30)17-34/h3,5,7-11,14-16,21H,4,6,13,17,30H2,1-2H3,(H,31,32,33)/b5-3+
InChIKeyLYHAJVXVRLCNNZ-HWKANZROSA-N
XLogP6.31
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.64
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-[4-(3-aminopiperidin-1-yl)anilino]thieno[2,3-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[4-[2-[4-(3-aminopiperidin-1-yl)anilino]thieno[2,3-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile (CID 162651305) is (E)-3-[4-[2-[4-(3-aminopiperidin-1-yl)anilino]thieno[2,3-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-[2-[4-(3-aminopiperidin-1-yl)anilino]thieno[2,3-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-[2-[4-(3-aminopiperidin-1-yl)anilino]thieno[2,3-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile is Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCCC(N)C3)cc2)nc2sccc12.
What is the InChIKey of (E)-3-[4-[2-[4-(3-aminopiperidin-1-yl)anilino]thieno[2,3-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile?
The InChIKey is LYHAJVXVRLCNNZ-HWKANZROSA-N. The full InChI is InChI=1S/C28H28N6OS/c1-18-15-20(5-3-12-29)16-19(2)25(18)35-26-24-11-14-36-27(24)33-28(32-26)31-22-7-9-23(10-8-22)34-13-4-6-21(30)17-34/h3,5,7-11,14-16,21H,4,6,13,17,30H2,1-2H3,(H,31,32,33)/b5-3+.
What are the key properties of (E)-3-[4-[2-[4-(3-aminopiperidin-1-yl)anilino]thieno[2,3-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile?
(E)-3-[4-[2-[4-(3-aminopiperidin-1-yl)anilino]thieno[2,3-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile has a molecular weight of 496.64 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-[4-(3-aminopiperidin-1-yl)anilino]thieno[2,3-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile is sourced from PubChem (CID 162651305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).