2-methylsulfinyl-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidine-6-carbonitrile

C12H13N5OS — CID 168932099

IUPAC2-methylsulfinyl-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidine-6-carbonitrile
SMILESCC(C)Nc1nc(C#N)cc2cnc(S(C)=O)nc12
InChIInChI=1S/C12H13N5OS/c1-7(2)15-11-10-8(4-9(5-13)16-11)6-14-12(17-10)19(3)18/h4,6-7H,1-3H3,(H,15,16)
InChIKeyWDPMOPANQOTZSI-UHFFFAOYSA-N
MW275.34 g/mol
LogP1.45
Rot. Bonds3

About 2-methylsulfinyl-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidine-6-carbonitrile

2-methylsulfinyl-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidine-6-carbonitrile (PubChem CID 168932099) has the molecular formula C12H13N5OS and a molecular weight of 275.34 g/mol. Its IUPAC name is 2-methylsulfinyl-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name2-methylsulfinyl-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidine-6-carbonitrile
PubChem CID168932099
Molecular FormulaC12H13N5OS
Molecular Weight275.34 g/mol
Exact Mass275.08
IUPAC Name2-methylsulfinyl-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidine-6-carbonitrile
SMILESCC(C)Nc1nc(C#N)cc2cnc(S(C)=O)nc12
InChIInChI=1S/C12H13N5OS/c1-7(2)15-11-10-8(4-9(5-13)16-11)6-14-12(17-10)19(3)18/h4,6-7H,1-3H3,(H,15,16)
InChIKeyWDPMOPANQOTZSI-UHFFFAOYSA-N
XLogP1.45
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfinyl-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidine-6-carbonitrile?
The IUPAC name of 2-methylsulfinyl-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidine-6-carbonitrile (CID 168932099) is 2-methylsulfinyl-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 2-methylsulfinyl-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 2-methylsulfinyl-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidine-6-carbonitrile is CC(C)Nc1nc(C#N)cc2cnc(S(C)=O)nc12.
What is the InChIKey of 2-methylsulfinyl-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidine-6-carbonitrile?
The InChIKey is WDPMOPANQOTZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5OS/c1-7(2)15-11-10-8(4-9(5-13)16-11)6-14-12(17-10)19(3)18/h4,6-7H,1-3H3,(H,15,16).
What are the key properties of 2-methylsulfinyl-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidine-6-carbonitrile?
2-methylsulfinyl-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidine-6-carbonitrile has a molecular weight of 275.34 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfinyl-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 168932099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).