2-N-cycloheptyl-6-N-[4-(2,3-dihydrothiophen-2-yl)phenyl]-7H-purine-2,6-diamine

C22H26N6S — CID 11589546

IUPAC2-N-cycloheptyl-6-N-[4-(2,3-dihydrothiophen-2-yl)phenyl]-7H-purine-2,6-diamine
SMILESC1=CSC(c2ccc(Nc3nc(NC4CCCCCC4)nc4nc[nH]c34)cc2)C1
InChIInChI=1S/C22H26N6S/c1-2-4-7-16(6-3-1)26-22-27-20-19(23-14-24-20)21(28-22)25-17-11-9-15(10-12-17)18-8-5-13-29-18/h5,9-14,16,18H,1-4,6-8H2,(H3,23,24,25,26,27,28)
InChIKeyFBLJBPWLHVGBJF-UHFFFAOYSA-N
MW406.56 g/mol
LogP5.92
Rot. Bonds5

About 2-N-cycloheptyl-6-N-[4-(2,3-dihydrothiophen-2-yl)phenyl]-7H-purine-2,6-diamine

2-N-cycloheptyl-6-N-[4-(2,3-dihydrothiophen-2-yl)phenyl]-7H-purine-2,6-diamine (PubChem CID 11589546) has the molecular formula C22H26N6S and a molecular weight of 406.56 g/mol. Its IUPAC name is 2-N-cycloheptyl-6-N-[4-(2,3-dihydrothiophen-2-yl)phenyl]-7H-purine-2,6-diamine.

Molecular Properties

Compound Name2-N-cycloheptyl-6-N-[4-(2,3-dihydrothiophen-2-yl)phenyl]-7H-purine-2,6-diamine
PubChem CID11589546
Molecular FormulaC22H26N6S
Molecular Weight406.56 g/mol
Exact Mass406.19
IUPAC Name2-N-cycloheptyl-6-N-[4-(2,3-dihydrothiophen-2-yl)phenyl]-7H-purine-2,6-diamine
SMILESC1=CSC(c2ccc(Nc3nc(NC4CCCCCC4)nc4nc[nH]c34)cc2)C1
InChIInChI=1S/C22H26N6S/c1-2-4-7-16(6-3-1)26-22-27-20-19(23-14-24-20)21(28-22)25-17-11-9-15(10-12-17)18-8-5-13-29-18/h5,9-14,16,18H,1-4,6-8H2,(H3,23,24,25,26,27,28)
InChIKeyFBLJBPWLHVGBJF-UHFFFAOYSA-N
XLogP5.92
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.56
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-N-cycloheptyl-6-N-[4-(2,3-dihydrothiophen-2-yl)phenyl]-7H-purine-2,6-diamine with MolForge

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Related Compounds

6-N-(1-benzothiophen-6-yl)-2-N-cycloheptyl-7H-purine-2,6-diamine
CID 11567043
2-N-(4-aminocyclohexyl)-6-N-phenyl-7H-purine-2,6-diamine;dihydrochloride
CID 22149693
2-N-(4-aminocyclohexyl)-6-N-cyclopentyl-7H-purine-2,6-diamine
CID 141001606
3-[(6-anilino-7H-purin-2-yl)amino]-1-methylcyclobutan-1-ol
CID 167951915
6-N-cyclopropyl-2-N-pyridin-4-yl-7H-purine-2,6-diamine
CID 25121463
6-N-cyclopentyl-2-N-[4-(1,2,5-diselenazepan-5-yl)phenyl]-7H-purine-2,6-diamine
CID 158553885
6-N-cyclopentyl-2-N-ethyl-7H-purine-2,6-diamine
CID 114783648
2-N-cyclohexyl-4-N-(4-fluorophenyl)pteridine-2,4-diamine
CID 16910617
6-N-cyclohexyl-2-N-[2-methyl-4-(4-methylcyclohexyl)phenyl]-7H-purine-2,6-diamine
CID 91307740
2-chloro-N-cyclooctyl-7H-purin-6-amine
CID 11587232
8-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-1-hydroxyoctan-2-one
CID 159019262
6-N-cyclohexyl-2-N-(2-methoxy-4-methylphenyl)-7H-purine-2,6-diamine
CID 91243419

Frequently Asked Questions

What is the IUPAC name of 2-N-cycloheptyl-6-N-[4-(2,3-dihydrothiophen-2-yl)phenyl]-7H-purine-2,6-diamine?
The IUPAC name of 2-N-cycloheptyl-6-N-[4-(2,3-dihydrothiophen-2-yl)phenyl]-7H-purine-2,6-diamine (CID 11589546) is 2-N-cycloheptyl-6-N-[4-(2,3-dihydrothiophen-2-yl)phenyl]-7H-purine-2,6-diamine.
What is the SMILES notation for 2-N-cycloheptyl-6-N-[4-(2,3-dihydrothiophen-2-yl)phenyl]-7H-purine-2,6-diamine?
The canonical SMILES for 2-N-cycloheptyl-6-N-[4-(2,3-dihydrothiophen-2-yl)phenyl]-7H-purine-2,6-diamine is C1=CSC(c2ccc(Nc3nc(NC4CCCCCC4)nc4nc[nH]c34)cc2)C1.
What is the InChIKey of 2-N-cycloheptyl-6-N-[4-(2,3-dihydrothiophen-2-yl)phenyl]-7H-purine-2,6-diamine?
The InChIKey is FBLJBPWLHVGBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6S/c1-2-4-7-16(6-3-1)26-22-27-20-19(23-14-24-20)21(28-22)25-17-11-9-15(10-12-17)18-8-5-13-29-18/h5,9-14,16,18H,1-4,6-8H2,(H3,23,24,25,26,27,28).
What are the key properties of 2-N-cycloheptyl-6-N-[4-(2,3-dihydrothiophen-2-yl)phenyl]-7H-purine-2,6-diamine?
2-N-cycloheptyl-6-N-[4-(2,3-dihydrothiophen-2-yl)phenyl]-7H-purine-2,6-diamine has a molecular weight of 406.56 g/mol, XLogP of 5.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-cycloheptyl-6-N-[4-(2,3-dihydrothiophen-2-yl)phenyl]-7H-purine-2,6-diamine is sourced from PubChem (CID 11589546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).