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

C21H26N6S — CID 11589290

IUPAC6-N-tert-butyl-2-N-(2-tert-butyl-1-benzothiophen-6-yl)-7H-purine-2,6-diamine
SMILESCC(C)(C)Nc1nc(Nc2ccc3cc(C(C)(C)C)sc3c2)nc2nc[nH]c12
InChIInChI=1S/C21H26N6S/c1-20(2,3)15-9-12-7-8-13(10-14(12)28-15)24-19-25-17-16(22-11-23-17)18(26-19)27-21(4,5)6/h7-11H,1-6H3,(H3,22,23,24,25,26,27)
InChIKeyYNCFRBWGVHJSDC-UHFFFAOYSA-N
MW394.55 g/mol
LogP5.82
Rot. Bonds3

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

6-N-tert-butyl-2-N-(2-tert-butyl-1-benzothiophen-6-yl)-7H-purine-2,6-diamine (PubChem CID 11589290) has the molecular formula C21H26N6S and a molecular weight of 394.55 g/mol. Its IUPAC name is 6-N-tert-butyl-2-N-(2-tert-butyl-1-benzothiophen-6-yl)-7H-purine-2,6-diamine.

Molecular Properties

Compound Name6-N-tert-butyl-2-N-(2-tert-butyl-1-benzothiophen-6-yl)-7H-purine-2,6-diamine
PubChem CID11589290
Molecular FormulaC21H26N6S
Molecular Weight394.55 g/mol
Exact Mass394.19
IUPAC Name6-N-tert-butyl-2-N-(2-tert-butyl-1-benzothiophen-6-yl)-7H-purine-2,6-diamine
SMILESCC(C)(C)Nc1nc(Nc2ccc3cc(C(C)(C)C)sc3c2)nc2nc[nH]c12
InChIInChI=1S/C21H26N6S/c1-20(2,3)15-9-12-7-8-13(10-14(12)28-15)24-19-25-17-16(22-11-23-17)18(26-19)27-21(4,5)6/h7-11H,1-6H3,(H3,22,23,24,25,26,27)
InChIKeyYNCFRBWGVHJSDC-UHFFFAOYSA-N
XLogP5.82
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.55
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-N-tert-butyl-2-N-(2-tert-butyl-1-benzothiophen-6-yl)-7H-purine-2,6-diamine with MolForge

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Related Compounds

2-N-(1-benzothiophen-6-yl)-6-N-tert-butyl-8-propan-2-yl-7H-purine-2,6-diamine
CID 11653787
6-N-tert-butyl-7H-purine-2,6-diamine
CID 114783406
N-[3-[[6-(2,2-dimethylpropylamino)-7H-purin-2-yl]amino]phenyl]methanesulfonamide
CID 69239763
6-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2-N-quinolin-6-yl-7H-purine-2,6-diamine
CID 11553684
2-N-(4-amino-3-methoxyphenyl)-6-N-methyl-7H-purine-2,6-diamine
CID 145496990
2-benzyl-N-tert-butyl-7H-purin-6-amine
CID 23106936
6-N-(2,2,2-trifluoroethyl)-2-N-[6-(trifluoromethyl)-3-pyridinyl]-7H-purine-2,6-diamine
CID 162677125
6-N-(1-benzothiophen-6-yl)-2-N-cycloheptyl-7H-purine-2,6-diamine
CID 11567043
2-N-ethyl-6-N-(3-iodophenyl)-7H-purine-2,6-diamine
CID 114783438
6-N-(2-methylbutan-2-yl)-2-N-propyl-7H-purine-2,6-diamine
CID 114783401
N-[3-[[6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-7H-purin-2-yl]amino]phenyl]methanesulfonamide
CID 69240739
3-[[6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-7H-purin-2-yl]amino]benzamide
CID 69241404

Frequently Asked Questions

What is the IUPAC name of 6-N-tert-butyl-2-N-(2-tert-butyl-1-benzothiophen-6-yl)-7H-purine-2,6-diamine?
The IUPAC name of 6-N-tert-butyl-2-N-(2-tert-butyl-1-benzothiophen-6-yl)-7H-purine-2,6-diamine (CID 11589290) is 6-N-tert-butyl-2-N-(2-tert-butyl-1-benzothiophen-6-yl)-7H-purine-2,6-diamine.
What is the SMILES notation for 6-N-tert-butyl-2-N-(2-tert-butyl-1-benzothiophen-6-yl)-7H-purine-2,6-diamine?
The canonical SMILES for 6-N-tert-butyl-2-N-(2-tert-butyl-1-benzothiophen-6-yl)-7H-purine-2,6-diamine is CC(C)(C)Nc1nc(Nc2ccc3cc(C(C)(C)C)sc3c2)nc2nc[nH]c12.
What is the InChIKey of 6-N-tert-butyl-2-N-(2-tert-butyl-1-benzothiophen-6-yl)-7H-purine-2,6-diamine?
The InChIKey is YNCFRBWGVHJSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6S/c1-20(2,3)15-9-12-7-8-13(10-14(12)28-15)24-19-25-17-16(22-11-23-17)18(26-19)27-21(4,5)6/h7-11H,1-6H3,(H3,22,23,24,25,26,27).
What are the key properties of 6-N-tert-butyl-2-N-(2-tert-butyl-1-benzothiophen-6-yl)-7H-purine-2,6-diamine?
6-N-tert-butyl-2-N-(2-tert-butyl-1-benzothiophen-6-yl)-7H-purine-2,6-diamine has a molecular weight of 394.55 g/mol, XLogP of 5.82, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-tert-butyl-2-N-(2-tert-butyl-1-benzothiophen-6-yl)-7H-purine-2,6-diamine is sourced from PubChem (CID 11589290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).