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

C25H27N5OS — CID 127025790

IUPACN-[2-(dimethylamino)ethyl]-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide
SMILESC[C@@H](Nc1ncnc2sc(-c3cccc(C(=O)NCCN(C)C)c3)cc12)c1ccccc1
InChIInChI=1S/C25H27N5OS/c1-17(18-8-5-4-6-9-18)29-23-21-15-22(32-25(21)28-16-27-23)19-10-7-11-20(14-19)24(31)26-12-13-30(2)3/h4-11,14-17H,12-13H2,1-3H3,(H,26,31)(H,27,28,29)/t17-/m1/s1
InChIKeyUMLZOFUYBPNPTG-QGZVFWFLSA-N
MW445.59 g/mol
LogP4.82
Rot. Bonds8

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

N-[2-(dimethylamino)ethyl]-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide (PubChem CID 127025790) has the molecular formula C25H27N5OS and a molecular weight of 445.59 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide
PubChem CID127025790
Molecular FormulaC25H27N5OS
Molecular Weight445.59 g/mol
Exact Mass445.19
IUPAC NameN-[2-(dimethylamino)ethyl]-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide
SMILESC[C@@H](Nc1ncnc2sc(-c3cccc(C(=O)NCCN(C)C)c3)cc12)c1ccccc1
InChIInChI=1S/C25H27N5OS/c1-17(18-8-5-4-6-9-18)29-23-21-15-22(32-25(21)28-16-27-23)19-10-7-11-20(14-19)24(31)26-12-13-30(2)3/h4-11,14-17H,12-13H2,1-3H3,(H,26,31)(H,27,28,29)/t17-/m1/s1
InChIKeyUMLZOFUYBPNPTG-QGZVFWFLSA-N
XLogP4.82
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide (CID 127025790) is N-[2-(dimethylamino)ethyl]-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide is C[C@@H](Nc1ncnc2sc(-c3cccc(C(=O)NCCN(C)C)c3)cc12)c1ccccc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide?
The InChIKey is UMLZOFUYBPNPTG-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H27N5OS/c1-17(18-8-5-4-6-9-18)29-23-21-15-22(32-25(21)28-16-27-23)19-10-7-11-20(14-19)24(31)26-12-13-30(2)3/h4-11,14-17H,12-13H2,1-3H3,(H,26,31)(H,27,28,29)/t17-/m1/s1.
What are the key properties of N-[2-(dimethylamino)ethyl]-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide?
N-[2-(dimethylamino)ethyl]-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide has a molecular weight of 445.59 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide is sourced from PubChem (CID 127025790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).