8-[[(2R)-1-methoxypropan-2-yl]amino]-2-methylsulfinylpyrido[3,4-d]pyrimidine-6-carbonitrile

C13H15N5O2S — CID 168932305

IUPAC8-[[(2R)-1-methoxypropan-2-yl]amino]-2-methylsulfinylpyrido[3,4-d]pyrimidine-6-carbonitrile
SMILESCOC[C@@H](C)Nc1nc(C#N)cc2cnc(S(C)=O)nc12
InChIInChI=1S/C13H15N5O2S/c1-8(7-20-2)16-12-11-9(4-10(5-14)17-12)6-15-13(18-11)21(3)19/h4,6,8H,7H2,1-3H3,(H,16,17)/t8-,21?/m1/s1
InChIKeyXYYYDUOCCGSNCB-LYTZFRAISA-N
MW305.36 g/mol
LogP1.08
Rot. Bonds5

About 8-[[(2R)-1-methoxypropan-2-yl]amino]-2-methylsulfinylpyrido[3,4-d]pyrimidine-6-carbonitrile

8-[[(2R)-1-methoxypropan-2-yl]amino]-2-methylsulfinylpyrido[3,4-d]pyrimidine-6-carbonitrile (PubChem CID 168932305) has the molecular formula C13H15N5O2S and a molecular weight of 305.36 g/mol. Its IUPAC name is 8-[[(2R)-1-methoxypropan-2-yl]amino]-2-methylsulfinylpyrido[3,4-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name8-[[(2R)-1-methoxypropan-2-yl]amino]-2-methylsulfinylpyrido[3,4-d]pyrimidine-6-carbonitrile
PubChem CID168932305
Molecular FormulaC13H15N5O2S
Molecular Weight305.36 g/mol
Exact Mass305.09
IUPAC Name8-[[(2R)-1-methoxypropan-2-yl]amino]-2-methylsulfinylpyrido[3,4-d]pyrimidine-6-carbonitrile
SMILESCOC[C@@H](C)Nc1nc(C#N)cc2cnc(S(C)=O)nc12
InChIInChI=1S/C13H15N5O2S/c1-8(7-20-2)16-12-11-9(4-10(5-14)17-12)6-15-13(18-11)21(3)19/h4,6,8H,7H2,1-3H3,(H,16,17)/t8-,21?/m1/s1
InChIKeyXYYYDUOCCGSNCB-LYTZFRAISA-N
XLogP1.08
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[[(2R)-1-methoxypropan-2-yl]amino]-2-methylsulfinylpyrido[3,4-d]pyrimidine-6-carbonitrile?
The IUPAC name of 8-[[(2R)-1-methoxypropan-2-yl]amino]-2-methylsulfinylpyrido[3,4-d]pyrimidine-6-carbonitrile (CID 168932305) is 8-[[(2R)-1-methoxypropan-2-yl]amino]-2-methylsulfinylpyrido[3,4-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 8-[[(2R)-1-methoxypropan-2-yl]amino]-2-methylsulfinylpyrido[3,4-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 8-[[(2R)-1-methoxypropan-2-yl]amino]-2-methylsulfinylpyrido[3,4-d]pyrimidine-6-carbonitrile is COC[C@@H](C)Nc1nc(C#N)cc2cnc(S(C)=O)nc12.
What is the InChIKey of 8-[[(2R)-1-methoxypropan-2-yl]amino]-2-methylsulfinylpyrido[3,4-d]pyrimidine-6-carbonitrile?
The InChIKey is XYYYDUOCCGSNCB-LYTZFRAISA-N. The full InChI is InChI=1S/C13H15N5O2S/c1-8(7-20-2)16-12-11-9(4-10(5-14)17-12)6-15-13(18-11)21(3)19/h4,6,8H,7H2,1-3H3,(H,16,17)/t8-,21?/m1/s1.
What are the key properties of 8-[[(2R)-1-methoxypropan-2-yl]amino]-2-methylsulfinylpyrido[3,4-d]pyrimidine-6-carbonitrile?
8-[[(2R)-1-methoxypropan-2-yl]amino]-2-methylsulfinylpyrido[3,4-d]pyrimidine-6-carbonitrile has a molecular weight of 305.36 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(2R)-1-methoxypropan-2-yl]amino]-2-methylsulfinylpyrido[3,4-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 168932305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).