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

C21H18N4OS — CID 127026690

IUPAC2-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide
SMILESC[C@@H](Nc1ncnc2sc(-c3ccccc3C(N)=O)cc12)c1ccccc1
InChIInChI=1S/C21H18N4OS/c1-13(14-7-3-2-4-8-14)25-20-17-11-18(27-21(17)24-12-23-20)15-9-5-6-10-16(15)19(22)26/h2-13H,1H3,(H2,22,26)(H,23,24,25)/t13-/m1/s1
InChIKeyPLKYPQUBIRABHS-CYBMUJFWSA-N
MW374.47 g/mol
LogP4.63
Rot. Bonds5

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

2-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide (PubChem CID 127026690) has the molecular formula C21H18N4OS and a molecular weight of 374.47 g/mol. Its IUPAC name is 2-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide.

Molecular Properties

Compound Name2-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide
PubChem CID127026690
Molecular FormulaC21H18N4OS
Molecular Weight374.47 g/mol
Exact Mass374.12
IUPAC Name2-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide
SMILESC[C@@H](Nc1ncnc2sc(-c3ccccc3C(N)=O)cc12)c1ccccc1
InChIInChI=1S/C21H18N4OS/c1-13(14-7-3-2-4-8-14)25-20-17-11-18(27-21(17)24-12-23-20)15-9-5-6-10-16(15)19(22)26/h2-13H,1H3,(H2,22,26)(H,23,24,25)/t13-/m1/s1
InChIKeyPLKYPQUBIRABHS-CYBMUJFWSA-N
XLogP4.63
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide?
The IUPAC name of 2-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide (CID 127026690) is 2-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide.
What is the SMILES notation for 2-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide?
The canonical SMILES for 2-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide is C[C@@H](Nc1ncnc2sc(-c3ccccc3C(N)=O)cc12)c1ccccc1.
What is the InChIKey of 2-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide?
The InChIKey is PLKYPQUBIRABHS-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H18N4OS/c1-13(14-7-3-2-4-8-14)25-20-17-11-18(27-21(17)24-12-23-20)15-9-5-6-10-16(15)19(22)26/h2-13H,1H3,(H2,22,26)(H,23,24,25)/t13-/m1/s1.
What are the key properties of 2-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide?
2-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide has a molecular weight of 374.47 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide is sourced from PubChem (CID 127026690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).