3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzaldehyde

C21H17N3OS — CID 127026061

IUPAC3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzaldehyde
SMILESC[C@@H](Nc1ncnc2sc(-c3cccc(C=O)c3)cc12)c1ccccc1
InChIInChI=1S/C21H17N3OS/c1-14(16-7-3-2-4-8-16)24-20-18-11-19(26-21(18)23-13-22-20)17-9-5-6-15(10-17)12-25/h2-14H,1H3,(H,22,23,24)/t14-/m1/s1
InChIKeyWBYQYOJFKLMZCX-CQSZACIVSA-N
MW359.45 g/mol
LogP5.34
Rot. Bonds5

About 3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzaldehyde

3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzaldehyde (PubChem CID 127026061) has the molecular formula C21H17N3OS and a molecular weight of 359.45 g/mol. Its IUPAC name is 3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzaldehyde.

Molecular Properties

Compound Name3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzaldehyde
PubChem CID127026061
Molecular FormulaC21H17N3OS
Molecular Weight359.45 g/mol
Exact Mass359.11
IUPAC Name3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzaldehyde
SMILESC[C@@H](Nc1ncnc2sc(-c3cccc(C=O)c3)cc12)c1ccccc1
InChIInChI=1S/C21H17N3OS/c1-14(16-7-3-2-4-8-16)24-20-18-11-19(26-21(18)23-13-22-20)17-9-5-6-15(10-17)12-25/h2-14H,1H3,(H,22,23,24)/t14-/m1/s1
InChIKeyWBYQYOJFKLMZCX-CQSZACIVSA-N
XLogP5.34
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.45
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzaldehyde?
The IUPAC name of 3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzaldehyde (CID 127026061) is 3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzaldehyde.
What is the SMILES notation for 3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzaldehyde?
The canonical SMILES for 3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzaldehyde is C[C@@H](Nc1ncnc2sc(-c3cccc(C=O)c3)cc12)c1ccccc1.
What is the InChIKey of 3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzaldehyde?
The InChIKey is WBYQYOJFKLMZCX-CQSZACIVSA-N. The full InChI is InChI=1S/C21H17N3OS/c1-14(16-7-3-2-4-8-16)24-20-18-11-19(26-21(18)23-13-22-20)17-9-5-6-15(10-17)12-25/h2-14H,1H3,(H,22,23,24)/t14-/m1/s1.
What are the key properties of 3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzaldehyde?
3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzaldehyde has a molecular weight of 359.45 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzaldehyde is sourced from PubChem (CID 127026061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).