2-N-(1-benzothiophen-6-yl)-6-N-tert-butyl-8-propan-2-yl-7H-purine-2,6-diamine

C20H24N6S — CID 11653787

IUPAC2-N-(1-benzothiophen-6-yl)-6-N-tert-butyl-8-propan-2-yl-7H-purine-2,6-diamine
SMILESCC(C)c1nc2nc(Nc3ccc4ccsc4c3)nc(NC(C)(C)C)c2[nH]1
InChIInChI=1S/C20H24N6S/c1-11(2)16-22-15-17(23-16)24-19(25-18(15)26-20(3,4)5)21-13-7-6-12-8-9-27-14(12)10-13/h6-11H,1-5H3,(H3,21,22,23,24,25,26)
InChIKeyYSDZOACTBYDGEM-UHFFFAOYSA-N
MW380.52 g/mol
LogP5.64
Rot. Bonds4

About 2-N-(1-benzothiophen-6-yl)-6-N-tert-butyl-8-propan-2-yl-7H-purine-2,6-diamine

2-N-(1-benzothiophen-6-yl)-6-N-tert-butyl-8-propan-2-yl-7H-purine-2,6-diamine (PubChem CID 11653787) has the molecular formula C20H24N6S and a molecular weight of 380.52 g/mol. Its IUPAC name is 2-N-(1-benzothiophen-6-yl)-6-N-tert-butyl-8-propan-2-yl-7H-purine-2,6-diamine.

Molecular Properties

Compound Name2-N-(1-benzothiophen-6-yl)-6-N-tert-butyl-8-propan-2-yl-7H-purine-2,6-diamine
PubChem CID11653787
Molecular FormulaC20H24N6S
Molecular Weight380.52 g/mol
Exact Mass380.18
IUPAC Name2-N-(1-benzothiophen-6-yl)-6-N-tert-butyl-8-propan-2-yl-7H-purine-2,6-diamine
SMILESCC(C)c1nc2nc(Nc3ccc4ccsc4c3)nc(NC(C)(C)C)c2[nH]1
InChIInChI=1S/C20H24N6S/c1-11(2)16-22-15-17(23-16)24-19(25-18(15)26-20(3,4)5)21-13-7-6-12-8-9-27-14(12)10-13/h6-11H,1-5H3,(H3,21,22,23,24,25,26)
InChIKeyYSDZOACTBYDGEM-UHFFFAOYSA-N
XLogP5.64
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.52
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1-benzothiophen-6-yl)-6-N-tert-butyl-8-propan-2-yl-7H-purine-2,6-diamine?
The IUPAC name of 2-N-(1-benzothiophen-6-yl)-6-N-tert-butyl-8-propan-2-yl-7H-purine-2,6-diamine (CID 11653787) is 2-N-(1-benzothiophen-6-yl)-6-N-tert-butyl-8-propan-2-yl-7H-purine-2,6-diamine.
What is the SMILES notation for 2-N-(1-benzothiophen-6-yl)-6-N-tert-butyl-8-propan-2-yl-7H-purine-2,6-diamine?
The canonical SMILES for 2-N-(1-benzothiophen-6-yl)-6-N-tert-butyl-8-propan-2-yl-7H-purine-2,6-diamine is CC(C)c1nc2nc(Nc3ccc4ccsc4c3)nc(NC(C)(C)C)c2[nH]1.
What is the InChIKey of 2-N-(1-benzothiophen-6-yl)-6-N-tert-butyl-8-propan-2-yl-7H-purine-2,6-diamine?
The InChIKey is YSDZOACTBYDGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6S/c1-11(2)16-22-15-17(23-16)24-19(25-18(15)26-20(3,4)5)21-13-7-6-12-8-9-27-14(12)10-13/h6-11H,1-5H3,(H3,21,22,23,24,25,26).
What are the key properties of 2-N-(1-benzothiophen-6-yl)-6-N-tert-butyl-8-propan-2-yl-7H-purine-2,6-diamine?
2-N-(1-benzothiophen-6-yl)-6-N-tert-butyl-8-propan-2-yl-7H-purine-2,6-diamine has a molecular weight of 380.52 g/mol, XLogP of 5.64, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-benzothiophen-6-yl)-6-N-tert-butyl-8-propan-2-yl-7H-purine-2,6-diamine is sourced from PubChem (CID 11653787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).