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

C20H22N6OS — CID 25345425

IUPAC(2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[(1-methylbenzimidazol-2-yl)methyl]propanamide
SMILESCc1sc2ncnc(N[C@@H](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)/t12-/m0/s1
InChIKeyYESHRPJUPHQRTJ-LBPRGKRZSA-N
MW394.50 g/mol
LogP3.31
Rot. Bonds5

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

(2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[(1-methylbenzimidazol-2-yl)methyl]propanamide (PubChem CID 25345425) has the molecular formula C20H22N6OS and a molecular weight of 394.50 g/mol. Its IUPAC name is (2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[(1-methylbenzimidazol-2-yl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[(1-methylbenzimidazol-2-yl)methyl]propanamide
PubChem CID25345425
Molecular FormulaC20H22N6OS
Molecular Weight394.50 g/mol
Exact Mass394.16
IUPAC Name(2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[(1-methylbenzimidazol-2-yl)methyl]propanamide
SMILESCc1sc2ncnc(N[C@@H](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)/t12-/m0/s1
InChIKeyYESHRPJUPHQRTJ-LBPRGKRZSA-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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Related Compounds

(2R)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[(4-methoxyphenyl)methyl]propanamide
CID 9400677
2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-(2-methylpropyl)propanamide
CID 115571995
(2R)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 9456660
2-[(1-methylbenzimidazol-2-yl)methylamino]-N-propylpropanamide
CID 60677060
2-hydroxy-N-[(1-methylbenzimidazol-2-yl)methyl]-2-phenylacetamide
CID 47012390
N-[(1-methylbenzimidazol-2-yl)methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 24611150
5,6-dimethyl-N-[(1R)-1-phenylethyl]thieno[2,3-d]pyrimidin-4-amine
CID 731283
(2R)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid
CID 1076131
2-methyl-N-[2-[(1-methylbenzimidazol-2-yl)methylamino]ethyl]propanamide
CID 62997725
(2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-phenylethanol
CID 46213032
ethyl 4-[1-(1-ethylbenzimidazol-2-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133277331
2-amino-N-[(1-methylbenzimidazol-2-yl)methyl]-2-(oxan-4-yl)acetamide;dihydrochloride
CID 120797215

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[(1-methylbenzimidazol-2-yl)methyl]propanamide?
The IUPAC name of (2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[(1-methylbenzimidazol-2-yl)methyl]propanamide (CID 25345425) is (2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[(1-methylbenzimidazol-2-yl)methyl]propanamide.
What is the SMILES notation for (2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[(1-methylbenzimidazol-2-yl)methyl]propanamide?
The canonical SMILES for (2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[(1-methylbenzimidazol-2-yl)methyl]propanamide is Cc1sc2ncnc(N[C@@H](C)C(=O)NCc3nc4ccccc4n3C)c2c1C.
What is the InChIKey of (2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[(1-methylbenzimidazol-2-yl)methyl]propanamide?
The InChIKey is YESHRPJUPHQRTJ-LBPRGKRZSA-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)/t12-/m0/s1.
What are the key properties of (2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[(1-methylbenzimidazol-2-yl)methyl]propanamide?
(2S)-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 (2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[(1-methylbenzimidazol-2-yl)methyl]propanamide is sourced from PubChem (CID 25345425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).