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

C21H18N4OS — CID 127027089

IUPAC3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide
SMILESC[C@@H](Nc1ncnc2sc(-c3cccc(C(N)=O)c3)cc12)c1ccccc1
InChIInChI=1S/C21H18N4OS/c1-13(14-6-3-2-4-7-14)25-20-17-11-18(27-21(17)24-12-23-20)15-8-5-9-16(10-15)19(22)26/h2-13H,1H3,(H2,22,26)(H,23,24,25)/t13-/m1/s1
InChIKeyJZOZYQWUEDKSAF-CYBMUJFWSA-N
MW374.47 g/mol
LogP4.63
Rot. Bonds5

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

3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide (PubChem CID 127027089) has the molecular formula C21H18N4OS and a molecular weight of 374.47 g/mol. Its IUPAC name is 3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide.

Molecular Properties

Compound Name3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide
PubChem CID127027089
Molecular FormulaC21H18N4OS
Molecular Weight374.47 g/mol
Exact Mass374.12
IUPAC Name3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide
SMILESC[C@@H](Nc1ncnc2sc(-c3cccc(C(N)=O)c3)cc12)c1ccccc1
InChIInChI=1S/C21H18N4OS/c1-13(14-6-3-2-4-7-14)25-20-17-11-18(27-21(17)24-12-23-20)15-8-5-9-16(10-15)19(22)26/h2-13H,1H3,(H2,22,26)(H,23,24,25)/t13-/m1/s1
InChIKeyJZOZYQWUEDKSAF-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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Related Compounds

Thienopyrimidine deriv. 70
CID 6539978
Thienopyrimidine deriv. 75
CID 6539984
Thienopyrimidine deriv. 51
CID 6540006
Thienopyrimidine deriv. 52
CID 6540007
Thieno[2,3-d]pyrimidine, 21c
CID 11290334
Thieno[2,3-d]pyrimidine, 21d
CID 11484509
2-(3-fluorophenyl)-4-[[(3~{S})-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide
CID 11951723
Chk1-IN-2
CID 11951901
Benzothienopyrimidinone deriv., 16b
CID 135927964
6-(4-aminothieno[2,3-d]pyrimidin-5-yl)-N-phenylnaphthalene-1-carboxamide
CID 86302541
Thienopyrimidine deriv. 53
CID 6540008
Thienopyrimidine deriv. 7
CID 6539969

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide?
The IUPAC name of 3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide (CID 127027089) is 3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide.
What is the SMILES notation for 3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide?
The canonical SMILES for 3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide is C[C@@H](Nc1ncnc2sc(-c3cccc(C(N)=O)c3)cc12)c1ccccc1.
What is the InChIKey of 3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide?
The InChIKey is JZOZYQWUEDKSAF-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H18N4OS/c1-13(14-6-3-2-4-7-14)25-20-17-11-18(27-21(17)24-12-23-20)15-8-5-9-16(10-15)19(22)26/h2-13H,1H3,(H2,22,26)(H,23,24,25)/t13-/m1/s1.
What are the key properties of 3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide?
3-[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 3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide is sourced from PubChem (CID 127027089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).