4-cyano-N-[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]benzamide

C29H26N6O2S — CID 134816447

IUPAC4-cyano-N-[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]benzamide
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCC(NC(=O)c3ccc(C#N)cc3)CC2)nc2ccsc12
InChIInChI=1S/C29H26N6O2S/c1-17-13-20(16-31)14-18(2)25(17)37-28-26-24(11-12-38-26)34-29(35-28)33-23-9-7-22(8-10-23)32-27(36)21-5-3-19(15-30)4-6-21/h3-6,11-14,22-23H,7-10H2,1-2H3,(H,32,36)(H,33,34,35)
InChIKeyLHSGTGPKCWGSMK-UHFFFAOYSA-N
MW522.63 g/mol
LogP6.00
Rot. Bonds6

About 4-cyano-N-[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]benzamide

4-cyano-N-[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]benzamide (PubChem CID 134816447) has the molecular formula C29H26N6O2S and a molecular weight of 522.63 g/mol. Its IUPAC name is 4-cyano-N-[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]benzamide
PubChem CID134816447
Molecular FormulaC29H26N6O2S
Molecular Weight522.63 g/mol
Exact Mass522.18
IUPAC Name4-cyano-N-[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]benzamide
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCC(NC(=O)c3ccc(C#N)cc3)CC2)nc2ccsc12
InChIInChI=1S/C29H26N6O2S/c1-17-13-20(16-31)14-18(2)25(17)37-28-26-24(11-12-38-26)34-29(35-28)33-23-9-7-22(8-10-23)32-27(36)21-5-3-19(15-30)4-6-21/h3-6,11-14,22-23H,7-10H2,1-2H3,(H,32,36)(H,33,34,35)
InChIKeyLHSGTGPKCWGSMK-UHFFFAOYSA-N
XLogP6.00
TPSA123.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.63
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]benzamide?
The IUPAC name of 4-cyano-N-[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]benzamide (CID 134816447) is 4-cyano-N-[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]benzamide.
What is the SMILES notation for 4-cyano-N-[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]benzamide?
The canonical SMILES for 4-cyano-N-[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]benzamide is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCC(NC(=O)c3ccc(C#N)cc3)CC2)nc2ccsc12.
What is the InChIKey of 4-cyano-N-[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]benzamide?
The InChIKey is LHSGTGPKCWGSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O2S/c1-17-13-20(16-31)14-18(2)25(17)37-28-26-24(11-12-38-26)34-29(35-28)33-23-9-7-22(8-10-23)32-27(36)21-5-3-19(15-30)4-6-21/h3-6,11-14,22-23H,7-10H2,1-2H3,(H,32,36)(H,33,34,35).
What are the key properties of 4-cyano-N-[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]benzamide?
4-cyano-N-[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]benzamide has a molecular weight of 522.63 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]benzamide is sourced from PubChem (CID 134816447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).