2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[(1-methylbenzimidazol-2-yl)methyl]propanamide

C20H22N6OS — CID 17458358

IUPAC2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[(1-methylbenzimidazol-2-yl)methyl]propanamide
SMILESCc1sc2ncnc(NC(C)C(=O)NCc3nc4ccccc4n3C)c2c1C
InChIInChI=1S/C20H22N6OS/c1-11-13(3)28-20-17(11)18(22-10-23-20)24-12(2)19(27)21-9-16-25-14-7-5-6-8-15(14)26(16)4/h5-8,10,12H,9H2,1-4H3,(H,21,27)(H,22,23,24)
InChIKeyYESHRPJUPHQRTJ-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.31
Rot. Bonds5

About 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[(1-methylbenzimidazol-2-yl)methyl]propanamide

2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[(1-methylbenzimidazol-2-yl)methyl]propanamide (PubChem CID 17458358) has the molecular formula C20H22N6OS and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[(1-methylbenzimidazol-2-yl)methyl]propanamide.

Molecular Properties

Compound Name2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[(1-methylbenzimidazol-2-yl)methyl]propanamide
PubChem CID17458358
Molecular FormulaC20H22N6OS
Molecular Weight394.50 g/mol
Exact Mass394.16
IUPAC Name2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[(1-methylbenzimidazol-2-yl)methyl]propanamide
SMILESCc1sc2ncnc(NC(C)C(=O)NCc3nc4ccccc4n3C)c2c1C
InChIInChI=1S/C20H22N6OS/c1-11-13(3)28-20-17(11)18(22-10-23-20)24-12(2)19(27)21-9-16-25-14-7-5-6-8-15(14)26(16)4/h5-8,10,12H,9H2,1-4H3,(H,21,27)(H,22,23,24)
InChIKeyYESHRPJUPHQRTJ-UHFFFAOYSA-N
XLogP3.31
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[(1-methylbenzimidazol-2-yl)methyl]propanamide?
The IUPAC name of 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[(1-methylbenzimidazol-2-yl)methyl]propanamide (CID 17458358) is 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[(1-methylbenzimidazol-2-yl)methyl]propanamide.
What is the SMILES notation for 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[(1-methylbenzimidazol-2-yl)methyl]propanamide?
The canonical SMILES for 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[(1-methylbenzimidazol-2-yl)methyl]propanamide is Cc1sc2ncnc(NC(C)C(=O)NCc3nc4ccccc4n3C)c2c1C.
What is the InChIKey of 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[(1-methylbenzimidazol-2-yl)methyl]propanamide?
The InChIKey is YESHRPJUPHQRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6OS/c1-11-13(3)28-20-17(11)18(22-10-23-20)24-12(2)19(27)21-9-16-25-14-7-5-6-8-15(14)26(16)4/h5-8,10,12H,9H2,1-4H3,(H,21,27)(H,22,23,24).
What are the key properties of 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[(1-methylbenzimidazol-2-yl)methyl]propanamide?
2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[(1-methylbenzimidazol-2-yl)methyl]propanamide has a molecular weight of 394.50 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[(1-methylbenzimidazol-2-yl)methyl]propanamide is sourced from PubChem (CID 17458358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).