(E)-3-[3,5-dimethyl-4-[2-[4-(piperazin-1-ylmethyl)anilino]thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile

C28H28N6OS — CID 162643158

IUPAC(E)-3-[3,5-dimethyl-4-[2-[4-(piperazin-1-ylmethyl)anilino]thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(CN3CCNCC3)cc2)nc2sccc12
InChIInChI=1S/C28H28N6OS/c1-19-16-22(4-3-10-29)17-20(2)25(19)35-26-24-9-15-36-27(24)33-28(32-26)31-23-7-5-21(6-8-23)18-34-13-11-30-12-14-34/h3-9,15-17,30H,11-14,18H2,1-2H3,(H,31,32,33)/b4-3+
InChIKeyONCITCRSYFARFQ-ONEGZZNKSA-N
MW496.64 g/mol
LogP5.79
Rot. Bonds7

About (E)-3-[3,5-dimethyl-4-[2-[4-(piperazin-1-ylmethyl)anilino]thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile

(E)-3-[3,5-dimethyl-4-[2-[4-(piperazin-1-ylmethyl)anilino]thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile (PubChem CID 162643158) has the molecular formula C28H28N6OS and a molecular weight of 496.64 g/mol. Its IUPAC name is (E)-3-[3,5-dimethyl-4-[2-[4-(piperazin-1-ylmethyl)anilino]thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3,5-dimethyl-4-[2-[4-(piperazin-1-ylmethyl)anilino]thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile
PubChem CID162643158
Molecular FormulaC28H28N6OS
Molecular Weight496.64 g/mol
Exact Mass496.20
IUPAC Name(E)-3-[3,5-dimethyl-4-[2-[4-(piperazin-1-ylmethyl)anilino]thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(CN3CCNCC3)cc2)nc2sccc12
InChIInChI=1S/C28H28N6OS/c1-19-16-22(4-3-10-29)17-20(2)25(19)35-26-24-9-15-36-27(24)33-28(32-26)31-23-7-5-21(6-8-23)18-34-13-11-30-12-14-34/h3-9,15-17,30H,11-14,18H2,1-2H3,(H,31,32,33)/b4-3+
InChIKeyONCITCRSYFARFQ-ONEGZZNKSA-N
XLogP5.79
TPSA86.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.64
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-dimethyl-4-[2-[4-(piperazin-1-ylmethyl)anilino]thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[3,5-dimethyl-4-[2-[4-(piperazin-1-ylmethyl)anilino]thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile (CID 162643158) is (E)-3-[3,5-dimethyl-4-[2-[4-(piperazin-1-ylmethyl)anilino]thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[3,5-dimethyl-4-[2-[4-(piperazin-1-ylmethyl)anilino]thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[3,5-dimethyl-4-[2-[4-(piperazin-1-ylmethyl)anilino]thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile is Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(CN3CCNCC3)cc2)nc2sccc12.
What is the InChIKey of (E)-3-[3,5-dimethyl-4-[2-[4-(piperazin-1-ylmethyl)anilino]thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile?
The InChIKey is ONCITCRSYFARFQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C28H28N6OS/c1-19-16-22(4-3-10-29)17-20(2)25(19)35-26-24-9-15-36-27(24)33-28(32-26)31-23-7-5-21(6-8-23)18-34-13-11-30-12-14-34/h3-9,15-17,30H,11-14,18H2,1-2H3,(H,31,32,33)/b4-3+.
What are the key properties of (E)-3-[3,5-dimethyl-4-[2-[4-(piperazin-1-ylmethyl)anilino]thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile?
(E)-3-[3,5-dimethyl-4-[2-[4-(piperazin-1-ylmethyl)anilino]thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile has a molecular weight of 496.64 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-dimethyl-4-[2-[4-(piperazin-1-ylmethyl)anilino]thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile is sourced from PubChem (CID 162643158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).