2-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpentanoic acid

C16H23N3O2S — CID 91965606

IUPAC2-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpentanoic acid
SMILESCCc1nc(NC(C(=O)O)C(C)CC)c2c(C)c(C)sc2n1
InChIInChI=1S/C16H23N3O2S/c1-6-8(3)13(16(20)21)19-14-12-9(4)10(5)22-15(12)18-11(7-2)17-14/h8,13H,6-7H2,1-5H3,(H,20,21)(H,17,18,19)
InChIKeyUYNXNUALBOVTCS-UHFFFAOYSA-N
MW321.45 g/mol
LogP3.78
Rot. Bonds6

About 2-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpentanoic acid

2-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpentanoic acid (PubChem CID 91965606) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 2-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpentanoic acid
PubChem CID91965606
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name2-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpentanoic acid
SMILESCCc1nc(NC(C(=O)O)C(C)CC)c2c(C)c(C)sc2n1
InChIInChI=1S/C16H23N3O2S/c1-6-8(3)13(16(20)21)19-14-12-9(4)10(5)22-15(12)18-11(7-2)17-14/h8,13H,6-7H2,1-5H3,(H,20,21)(H,17,18,19)
InChIKeyUYNXNUALBOVTCS-UHFFFAOYSA-N
XLogP3.78
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-hydroxybutanoic acid
CID 91964721
(2S)-3-methyl-2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid
CID 7456431
(2S,3S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpentanoate
CID 6939424
N-butyl-2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 91965462
(2R)-3-methyl-2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoate
CID 7456433
3-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
CID 91965421
2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpentanoic acid
CID 6487537
2-ethyl-N-(3-methoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 91965467
2-benzyl-5,6-dimethyl-N-propan-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 91964645
2-[(2,6-diethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid
CID 56699224
N-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N',N'-dimethylethane-1,2-diamine
CID 91965470
(2R)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid
CID 1076131

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpentanoic acid?
The IUPAC name of 2-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpentanoic acid (CID 91965606) is 2-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpentanoic acid is CCc1nc(NC(C(=O)O)C(C)CC)c2c(C)c(C)sc2n1.
What is the InChIKey of 2-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpentanoic acid?
The InChIKey is UYNXNUALBOVTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-6-8(3)13(16(20)21)19-14-12-9(4)10(5)22-15(12)18-11(7-2)17-14/h8,13H,6-7H2,1-5H3,(H,20,21)(H,17,18,19).
What are the key properties of 2-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpentanoic acid?
2-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpentanoic acid has a molecular weight of 321.45 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 91965606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).