6-methyl-2-[[2-methyl-7-(2-methylpropyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C21H26N6OS — CID 91961947

IUPAC6-methyl-2-[[2-methyl-7-(2-methylpropyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCc1nc(Nc2sc3c(c2C#N)CCC(C)C3)c2c(n1)NC(CC(C)C)C(=O)N2
InChIInChI=1S/C21H26N6OS/c1-10(2)7-15-20(28)26-17-18(25-15)23-12(4)24-19(17)27-21-14(9-22)13-6-5-11(3)8-16(13)29-21/h10-11,15H,5-8H2,1-4H3,(H,26,28)(H2,23,24,25,27)
InChIKeyJUCJTKJYXCNBDR-UHFFFAOYSA-N
MW410.55 g/mol
LogP4.37
Rot. Bonds4

About 6-methyl-2-[[2-methyl-7-(2-methylpropyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

6-methyl-2-[[2-methyl-7-(2-methylpropyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 91961947) has the molecular formula C21H26N6OS and a molecular weight of 410.55 g/mol. Its IUPAC name is 6-methyl-2-[[2-methyl-7-(2-methylpropyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-[[2-methyl-7-(2-methylpropyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID91961947
Molecular FormulaC21H26N6OS
Molecular Weight410.55 g/mol
Exact Mass410.19
IUPAC Name6-methyl-2-[[2-methyl-7-(2-methylpropyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCc1nc(Nc2sc3c(c2C#N)CCC(C)C3)c2c(n1)NC(CC(C)C)C(=O)N2
InChIInChI=1S/C21H26N6OS/c1-10(2)7-15-20(28)26-17-18(25-15)23-12(4)24-19(17)27-21-14(9-22)13-6-5-11(3)8-16(13)29-21/h10-11,15H,5-8H2,1-4H3,(H,26,28)(H2,23,24,25,27)
InChIKeyJUCJTKJYXCNBDR-UHFFFAOYSA-N
XLogP4.37
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[[2-methyl-7-(2-methylpropyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 6-methyl-2-[[2-methyl-7-(2-methylpropyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 91961947) is 6-methyl-2-[[2-methyl-7-(2-methylpropyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 6-methyl-2-[[2-methyl-7-(2-methylpropyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 6-methyl-2-[[2-methyl-7-(2-methylpropyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is Cc1nc(Nc2sc3c(c2C#N)CCC(C)C3)c2c(n1)NC(CC(C)C)C(=O)N2.
What is the InChIKey of 6-methyl-2-[[2-methyl-7-(2-methylpropyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is JUCJTKJYXCNBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6OS/c1-10(2)7-15-20(28)26-17-18(25-15)23-12(4)24-19(17)27-21-14(9-22)13-6-5-11(3)8-16(13)29-21/h10-11,15H,5-8H2,1-4H3,(H,26,28)(H2,23,24,25,27).
What are the key properties of 6-methyl-2-[[2-methyl-7-(2-methylpropyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
6-methyl-2-[[2-methyl-7-(2-methylpropyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 410.55 g/mol, XLogP of 4.37, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[[2-methyl-7-(2-methylpropyl)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 91961947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).