3-[[5,6-dimethyl-4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl-methylamino]-2-methylpropanenitrile

C15H21N5S — CID 62183357

IUPAC3-[[5,6-dimethyl-4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl-methylamino]-2-methylpropanenitrile
SMILESCNc1nc(CN(C)CC(C)C#N)nc2sc(C)c(C)c12
InChIInChI=1S/C15H21N5S/c1-9(6-16)7-20(5)8-12-18-14(17-4)13-10(2)11(3)21-15(13)19-12/h9H,7-8H2,1-5H3,(H,17,18,19)
InChIKeyZJRMGKKYFRSJJZ-UHFFFAOYSA-N
MW303.44 g/mol
LogP2.94
Rot. Bonds5

About 3-[[5,6-dimethyl-4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl-methylamino]-2-methylpropanenitrile

3-[[5,6-dimethyl-4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl-methylamino]-2-methylpropanenitrile (PubChem CID 62183357) has the molecular formula C15H21N5S and a molecular weight of 303.44 g/mol. Its IUPAC name is 3-[[5,6-dimethyl-4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl-methylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[[5,6-dimethyl-4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl-methylamino]-2-methylpropanenitrile
PubChem CID62183357
Molecular FormulaC15H21N5S
Molecular Weight303.44 g/mol
Exact Mass303.15
IUPAC Name3-[[5,6-dimethyl-4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl-methylamino]-2-methylpropanenitrile
SMILESCNc1nc(CN(C)CC(C)C#N)nc2sc(C)c(C)c12
InChIInChI=1S/C15H21N5S/c1-9(6-16)7-20(5)8-12-18-14(17-4)13-10(2)11(3)21-15(13)19-12/h9H,7-8H2,1-5H3,(H,17,18,19)
InChIKeyZJRMGKKYFRSJJZ-UHFFFAOYSA-N
XLogP2.94
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5,6-dimethyl-4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl-methylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[[5,6-dimethyl-4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl-methylamino]-2-methylpropanenitrile (CID 62183357) is 3-[[5,6-dimethyl-4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl-methylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[[5,6-dimethyl-4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl-methylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[[5,6-dimethyl-4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl-methylamino]-2-methylpropanenitrile is CNc1nc(CN(C)CC(C)C#N)nc2sc(C)c(C)c12.
What is the InChIKey of 3-[[5,6-dimethyl-4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl-methylamino]-2-methylpropanenitrile?
The InChIKey is ZJRMGKKYFRSJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5S/c1-9(6-16)7-20(5)8-12-18-14(17-4)13-10(2)11(3)21-15(13)19-12/h9H,7-8H2,1-5H3,(H,17,18,19).
What are the key properties of 3-[[5,6-dimethyl-4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl-methylamino]-2-methylpropanenitrile?
3-[[5,6-dimethyl-4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl-methylamino]-2-methylpropanenitrile has a molecular weight of 303.44 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5,6-dimethyl-4-(methylamino)thieno[2,3-d]pyrimidin-2-yl]methyl-methylamino]-2-methylpropanenitrile is sourced from PubChem (CID 62183357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).