3,3-dimethyl-8-(4-methylpiperazin-1-yl)-6-methylsulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

C17H24N4OS — CID 915699

IUPAC3,3-dimethyl-8-(4-methylpiperazin-1-yl)-6-methylsulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCSc1nc(N2CCN(C)CC2)c2c(c1C#N)CC(C)(C)OC2
InChIInChI=1S/C17H24N4OS/c1-17(2)9-12-13(10-18)16(23-4)19-15(14(12)11-22-17)21-7-5-20(3)6-8-21/h5-9,11H2,1-4H3
InChIKeyAGTCPCCQTKEKEV-UHFFFAOYSA-N
MW332.47 g/mol
LogP2.28
Rot. Bonds2

About 3,3-dimethyl-8-(4-methylpiperazin-1-yl)-6-methylsulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

3,3-dimethyl-8-(4-methylpiperazin-1-yl)-6-methylsulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 915699) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is 3,3-dimethyl-8-(4-methylpiperazin-1-yl)-6-methylsulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3,3-dimethyl-8-(4-methylpiperazin-1-yl)-6-methylsulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID915699
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name3,3-dimethyl-8-(4-methylpiperazin-1-yl)-6-methylsulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCSc1nc(N2CCN(C)CC2)c2c(c1C#N)CC(C)(C)OC2
InChIInChI=1S/C17H24N4OS/c1-17(2)9-12-13(10-18)16(23-4)19-15(14(12)11-22-17)21-7-5-20(3)6-8-21/h5-9,11H2,1-4H3
InChIKeyAGTCPCCQTKEKEV-UHFFFAOYSA-N
XLogP2.28
TPSA52.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-8-(4-methylpiperazin-1-yl)-6-methylsulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 3,3-dimethyl-8-(4-methylpiperazin-1-yl)-6-methylsulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 915699) is 3,3-dimethyl-8-(4-methylpiperazin-1-yl)-6-methylsulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 3,3-dimethyl-8-(4-methylpiperazin-1-yl)-6-methylsulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 3,3-dimethyl-8-(4-methylpiperazin-1-yl)-6-methylsulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is CSc1nc(N2CCN(C)CC2)c2c(c1C#N)CC(C)(C)OC2.
What is the InChIKey of 3,3-dimethyl-8-(4-methylpiperazin-1-yl)-6-methylsulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is AGTCPCCQTKEKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-17(2)9-12-13(10-18)16(23-4)19-15(14(12)11-22-17)21-7-5-20(3)6-8-21/h5-9,11H2,1-4H3.
What are the key properties of 3,3-dimethyl-8-(4-methylpiperazin-1-yl)-6-methylsulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
3,3-dimethyl-8-(4-methylpiperazin-1-yl)-6-methylsulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 332.47 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-8-(4-methylpiperazin-1-yl)-6-methylsulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 915699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).