1-[2-(dimethylamino)-4-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone

C16H27N5O2S — CID 56865202

IUPAC1-[2-(dimethylamino)-4-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
SMILESCSCC[C@@H](CO)Nc1nc(N(C)C)nc2c1CCN(C(C)=O)C2
InChIInChI=1S/C16H27N5O2S/c1-11(23)21-7-5-13-14(9-21)18-16(20(2)3)19-15(13)17-12(10-22)6-8-24-4/h12,22H,5-10H2,1-4H3,(H,17,18,19)/t12-/m0/s1
InChIKeyATESTCAPJPZDHF-LBPRGKRZSA-N
MW353.49 g/mol
LogP0.97
Rot. Bonds7

About 1-[2-(dimethylamino)-4-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone

1-[2-(dimethylamino)-4-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (PubChem CID 56865202) has the molecular formula C16H27N5O2S and a molecular weight of 353.49 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-4-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.

Molecular Properties

Compound Name1-[2-(dimethylamino)-4-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
PubChem CID56865202
Molecular FormulaC16H27N5O2S
Molecular Weight353.49 g/mol
Exact Mass353.19
IUPAC Name1-[2-(dimethylamino)-4-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
SMILESCSCC[C@@H](CO)Nc1nc(N(C)C)nc2c1CCN(C(C)=O)C2
InChIInChI=1S/C16H27N5O2S/c1-11(23)21-7-5-13-14(9-21)18-16(20(2)3)19-15(13)17-12(10-22)6-8-24-4/h12,22H,5-10H2,1-4H3,(H,17,18,19)/t12-/m0/s1
InChIKeyATESTCAPJPZDHF-LBPRGKRZSA-N
XLogP0.97
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-(dimethylamino)-4-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-4-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The IUPAC name of 1-[2-(dimethylamino)-4-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (CID 56865202) is 1-[2-(dimethylamino)-4-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.
What is the SMILES notation for 1-[2-(dimethylamino)-4-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The canonical SMILES for 1-[2-(dimethylamino)-4-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is CSCC[C@@H](CO)Nc1nc(N(C)C)nc2c1CCN(C(C)=O)C2.
What is the InChIKey of 1-[2-(dimethylamino)-4-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The InChIKey is ATESTCAPJPZDHF-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H27N5O2S/c1-11(23)21-7-5-13-14(9-21)18-16(20(2)3)19-15(13)17-12(10-22)6-8-24-4/h12,22H,5-10H2,1-4H3,(H,17,18,19)/t12-/m0/s1.
What are the key properties of 1-[2-(dimethylamino)-4-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
1-[2-(dimethylamino)-4-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone has a molecular weight of 353.49 g/mol, XLogP of 0.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-4-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is sourced from PubChem (CID 56865202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).