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

C27H26N6OS — CID 162667450

IUPAC(E)-3-[3,5-dimethyl-4-[2-(4-piperazin-1-ylanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCNCC3)cc2)nc2ccsc12
InChIInChI=1S/C27H26N6OS/c1-18-16-20(4-3-10-28)17-19(2)24(18)34-26-25-23(9-15-35-25)31-27(32-26)30-21-5-7-22(8-6-21)33-13-11-29-12-14-33/h3-9,15-17,29H,11-14H2,1-2H3,(H,30,31,32)/b4-3+
InChIKeyCKBVLMKCOJDBJK-ONEGZZNKSA-N
MW482.61 g/mol
LogP5.79
Rot. Bonds6

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

(E)-3-[3,5-dimethyl-4-[2-(4-piperazin-1-ylanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile (PubChem CID 162667450) has the molecular formula C27H26N6OS and a molecular weight of 482.61 g/mol. Its IUPAC name is (E)-3-[3,5-dimethyl-4-[2-(4-piperazin-1-ylanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3,5-dimethyl-4-[2-(4-piperazin-1-ylanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile
PubChem CID162667450
Molecular FormulaC27H26N6OS
Molecular Weight482.61 g/mol
Exact Mass482.19
IUPAC Name(E)-3-[3,5-dimethyl-4-[2-(4-piperazin-1-ylanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCNCC3)cc2)nc2ccsc12
InChIInChI=1S/C27H26N6OS/c1-18-16-20(4-3-10-28)17-19(2)24(18)34-26-25-23(9-15-35-25)31-27(32-26)30-21-5-7-22(8-6-21)33-13-11-29-12-14-33/h3-9,15-17,29H,11-14H2,1-2H3,(H,30,31,32)/b4-3+
InChIKeyCKBVLMKCOJDBJK-ONEGZZNKSA-N
XLogP5.79
TPSA86.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.61
LogP ≤ 55.79
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-[3,5-dimethyl-4-[2-(4-piperazin-1-ylanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[3,5-dimethyl-4-[2-(4-piperazin-1-ylanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile (CID 162667450) is (E)-3-[3,5-dimethyl-4-[2-(4-piperazin-1-ylanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[3,5-dimethyl-4-[2-(4-piperazin-1-ylanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[3,5-dimethyl-4-[2-(4-piperazin-1-ylanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile is Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCNCC3)cc2)nc2ccsc12.
What is the InChIKey of (E)-3-[3,5-dimethyl-4-[2-(4-piperazin-1-ylanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile?
The InChIKey is CKBVLMKCOJDBJK-ONEGZZNKSA-N. The full InChI is InChI=1S/C27H26N6OS/c1-18-16-20(4-3-10-28)17-19(2)24(18)34-26-25-23(9-15-35-25)31-27(32-26)30-21-5-7-22(8-6-21)33-13-11-29-12-14-33/h3-9,15-17,29H,11-14H2,1-2H3,(H,30,31,32)/b4-3+.
What are the key properties of (E)-3-[3,5-dimethyl-4-[2-(4-piperazin-1-ylanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile?
(E)-3-[3,5-dimethyl-4-[2-(4-piperazin-1-ylanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile has a molecular weight of 482.61 g/mol, XLogP of 5.79, 6 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-ylanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile is sourced from PubChem (CID 162667450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).