(2S,3S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpentanoate

C14H18N3O2S- — CID 6939424

IUPAC(2S,3S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](Nc1ncnc2sc(C)c(C)c12)C(=O)[O-]
InChIInChI=1S/C14H19N3O2S/c1-5-7(2)11(14(18)19)17-12-10-8(3)9(4)20-13(10)16-6-15-12/h6-7,11H,5H2,1-4H3,(H,18,19)(H,15,16,17)/p-1/t7-,11-/m0/s1
InChIKeyGVZHPGZQDOULQF-CPCISQLKSA-M
MW292.38 g/mol
LogP1.88
Rot. Bonds5

About (2S,3S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpentanoate

(2S,3S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpentanoate (PubChem CID 6939424) has the molecular formula C14H18N3O2S- and a molecular weight of 292.38 g/mol. Its IUPAC name is (2S,3S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpentanoate.

Molecular Properties

Compound Name(2S,3S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpentanoate
PubChem CID6939424
Molecular FormulaC14H18N3O2S-
Molecular Weight292.38 g/mol
Exact Mass292.11
IUPAC Name(2S,3S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](Nc1ncnc2sc(C)c(C)c12)C(=O)[O-]
InChIInChI=1S/C14H19N3O2S/c1-5-7(2)11(14(18)19)17-12-10-8(3)9(4)20-13(10)16-6-15-12/h6-7,11H,5H2,1-4H3,(H,18,19)(H,15,16,17)/p-1/t7-,11-/m0/s1
InChIKeyGVZHPGZQDOULQF-CPCISQLKSA-M
XLogP1.88
TPSA77.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpentanoate with MolForge

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Related Compounds

(2R)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid
CID 1076131
(2S,3S)-3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pentanoate
CID 2176926
2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-(2-methylpropyl)propanamide
CID 115571995
2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 115574255
2-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid
CID 82022279
(2R)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 9456660
(2S,3S)-3-methyl-2-(quinazolin-4-ylamino)pentanoate
CID 6928136
2-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpentanoic acid
CID 91965606
3-N-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine
CID 83180101
(2R)-1-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-ol
CID 7999819
(2R)-3-methyl-2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoate
CID 7456433
2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one
CID 42919480

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpentanoate?
The IUPAC name of (2S,3S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpentanoate (CID 6939424) is (2S,3S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpentanoate.
What is the SMILES notation for (2S,3S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpentanoate?
The canonical SMILES for (2S,3S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpentanoate is CC[C@H](C)[C@H](Nc1ncnc2sc(C)c(C)c12)C(=O)[O-].
What is the InChIKey of (2S,3S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpentanoate?
The InChIKey is GVZHPGZQDOULQF-CPCISQLKSA-M. The full InChI is InChI=1S/C14H19N3O2S/c1-5-7(2)11(14(18)19)17-12-10-8(3)9(4)20-13(10)16-6-15-12/h6-7,11H,5H2,1-4H3,(H,18,19)(H,15,16,17)/p-1/t7-,11-/m0/s1.
What are the key properties of (2S,3S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpentanoate?
(2S,3S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpentanoate has a molecular weight of 292.38 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpentanoate is sourced from PubChem (CID 6939424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).