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

C13H17N3O2S — CID 1076131

IUPAC(2R)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid
SMILESCc1sc2ncnc(N[C@@H](C(=O)O)C(C)C)c2c1C
InChIInChI=1S/C13H17N3O2S/c1-6(2)10(13(17)18)16-11-9-7(3)8(4)19-12(9)15-5-14-11/h5-6,10H,1-4H3,(H,17,18)(H,14,15,16)/t10-/m1/s1
InChIKeySMIHBDKYYRTRRU-SNVBAGLBSA-N
MW279.37 g/mol
LogP2.83
Rot. Bonds4

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

(2R)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid (PubChem CID 1076131) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is (2R)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid
PubChem CID1076131
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name(2R)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid
SMILESCc1sc2ncnc(N[C@@H](C(=O)O)C(C)C)c2c1C
InChIInChI=1S/C13H17N3O2S/c1-6(2)10(13(17)18)16-11-9-7(3)8(4)19-12(9)15-5-14-11/h5-6,10H,1-4H3,(H,17,18)(H,14,15,16)/t10-/m1/s1
InChIKeySMIHBDKYYRTRRU-SNVBAGLBSA-N
XLogP2.83
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpentanoate
CID 6939424
(2S)-3-methyl-2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid
CID 7456431
3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoic acid
CID 3757637
2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 115574255
(2S)-3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoic acid
CID 705338
2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-(2-methylpropyl)propanamide
CID 115571995
5,6-dimethyl-N-[(1R)-1-phenylethyl]thieno[2,3-d]pyrimidin-4-amine
CID 731283
(2R)-3-methyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)butanoic acid
CID 93263493
3-N-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)butane-1,3-diamine
CID 83180101
3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 724915
3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-4,4-dimethylpentan-1-ol
CID 103746126
(2R)-1-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propan-2-ol
CID 7999819

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid (CID 1076131) is (2R)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid is Cc1sc2ncnc(N[C@@H](C(=O)O)C(C)C)c2c1C.
What is the InChIKey of (2R)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid?
The InChIKey is SMIHBDKYYRTRRU-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-6(2)10(13(17)18)16-11-9-7(3)8(4)19-12(9)15-5-14-11/h5-6,10H,1-4H3,(H,17,18)(H,14,15,16)/t10-/m1/s1.
What are the key properties of (2R)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid?
(2R)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid has a molecular weight of 279.37 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 1076131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).