3-[[(3R)-3-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methyl]benzamide

C27H26N6O2S — CID 155552753

IUPAC3-[[(3R)-3-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methyl]benzamide
SMILESCc1cc(C#N)cc(C)c1Oc1nc(N[C@@H]2CCN(Cc3cccc(C(N)=O)c3)C2)nc2ccsc12
InChIInChI=1S/C27H26N6O2S/c1-16-10-19(13-28)11-17(2)23(16)35-26-24-22(7-9-36-24)31-27(32-26)30-21-6-8-33(15-21)14-18-4-3-5-20(12-18)25(29)34/h3-5,7,9-12,21H,6,8,14-15H2,1-2H3,(H2,29,34)(H,30,31,32)/t21-/m1/s1
InChIKeyFIGKEOWBLDWSPU-OAQYLSRUSA-N
MW498.61 g/mol
LogP4.76
Rot. Bonds7

About 3-[[(3R)-3-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methyl]benzamide

3-[[(3R)-3-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methyl]benzamide (PubChem CID 155552753) has the molecular formula C27H26N6O2S and a molecular weight of 498.61 g/mol. Its IUPAC name is 3-[[(3R)-3-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[[(3R)-3-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methyl]benzamide
PubChem CID155552753
Molecular FormulaC27H26N6O2S
Molecular Weight498.61 g/mol
Exact Mass498.18
IUPAC Name3-[[(3R)-3-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methyl]benzamide
SMILESCc1cc(C#N)cc(C)c1Oc1nc(N[C@@H]2CCN(Cc3cccc(C(N)=O)c3)C2)nc2ccsc12
InChIInChI=1S/C27H26N6O2S/c1-16-10-19(13-28)11-17(2)23(16)35-26-24-22(7-9-36-24)31-27(32-26)30-21-6-8-33(15-21)14-18-4-3-5-20(12-18)25(29)34/h3-5,7,9-12,21H,6,8,14-15H2,1-2H3,(H2,29,34)(H,30,31,32)/t21-/m1/s1
InChIKeyFIGKEOWBLDWSPU-OAQYLSRUSA-N
XLogP4.76
TPSA117.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-3-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methyl]benzamide?
The IUPAC name of 3-[[(3R)-3-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methyl]benzamide (CID 155552753) is 3-[[(3R)-3-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methyl]benzamide.
What is the SMILES notation for 3-[[(3R)-3-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methyl]benzamide?
The canonical SMILES for 3-[[(3R)-3-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methyl]benzamide is Cc1cc(C#N)cc(C)c1Oc1nc(N[C@@H]2CCN(Cc3cccc(C(N)=O)c3)C2)nc2ccsc12.
What is the InChIKey of 3-[[(3R)-3-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methyl]benzamide?
The InChIKey is FIGKEOWBLDWSPU-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H26N6O2S/c1-16-10-19(13-28)11-17(2)23(16)35-26-24-22(7-9-36-24)31-27(32-26)30-21-6-8-33(15-21)14-18-4-3-5-20(12-18)25(29)34/h3-5,7,9-12,21H,6,8,14-15H2,1-2H3,(H2,29,34)(H,30,31,32)/t21-/m1/s1.
What are the key properties of 3-[[(3R)-3-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methyl]benzamide?
3-[[(3R)-3-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methyl]benzamide has a molecular weight of 498.61 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-3-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methyl]benzamide is sourced from PubChem (CID 155552753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).