9-propan-2-yl-2-N,6-N-bis(3,4,5-trimethoxyphenyl)purine-2,6-diamine

C26H32N6O6 — CID 117082482

IUPAC9-propan-2-yl-2-N,6-N-bis(3,4,5-trimethoxyphenyl)purine-2,6-diamine
SMILESCOc1cc(Nc2nc(Nc3cc(OC)c(OC)c(OC)c3)c3ncn(C(C)C)c3n2)cc(OC)c1OC
InChIInChI=1S/C26H32N6O6/c1-14(2)32-13-27-21-24(28-15-9-17(33-3)22(37-7)18(10-15)34-4)30-26(31-25(21)32)29-16-11-19(35-5)23(38-8)20(12-16)36-6/h9-14H,1-8H3,(H2,28,29,30,31)
InChIKeyFHYFSBXUHBWKGG-UHFFFAOYSA-N
MW524.58 g/mol
LogP4.95
Rot. Bonds11

About 9-propan-2-yl-2-N,6-N-bis(3,4,5-trimethoxyphenyl)purine-2,6-diamine

9-propan-2-yl-2-N,6-N-bis(3,4,5-trimethoxyphenyl)purine-2,6-diamine (PubChem CID 117082482) has the molecular formula C26H32N6O6 and a molecular weight of 524.58 g/mol. Its IUPAC name is 9-propan-2-yl-2-N,6-N-bis(3,4,5-trimethoxyphenyl)purine-2,6-diamine.

Molecular Properties

Compound Name9-propan-2-yl-2-N,6-N-bis(3,4,5-trimethoxyphenyl)purine-2,6-diamine
PubChem CID117082482
Molecular FormulaC26H32N6O6
Molecular Weight524.58 g/mol
Exact Mass524.24
IUPAC Name9-propan-2-yl-2-N,6-N-bis(3,4,5-trimethoxyphenyl)purine-2,6-diamine
SMILESCOc1cc(Nc2nc(Nc3cc(OC)c(OC)c(OC)c3)c3ncn(C(C)C)c3n2)cc(OC)c1OC
InChIInChI=1S/C26H32N6O6/c1-14(2)32-13-27-21-24(28-15-9-17(33-3)22(37-7)18(10-15)34-4)30-26(31-25(21)32)29-16-11-19(35-5)23(38-8)20(12-16)36-6/h9-14H,1-8H3,(H2,28,29,30,31)
InChIKeyFHYFSBXUHBWKGG-UHFFFAOYSA-N
XLogP4.95
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.58
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

N-[4-[[9-propan-2-yl-2-(3,4,5-trimethoxyanilino)purin-6-yl]amino]phenyl]acetamide
CID 117080857
2-N-(4-morpholin-4-ylphenyl)-9-propan-2-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117081196
2-chloro-N-(4-fluoro-3,5-dimethoxyphenyl)-9-propan-2-ylpurin-6-amine
CID 176909294
4-[[6-(4-bromo-3,5-dimethoxyanilino)-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol
CID 176909297
4-[[6-(3-bromo-4-chloro-5-methoxyanilino)-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol
CID 176909270
2-N,6-N-bis(4-morpholin-4-ylphenyl)-9-propan-2-ylpurine-2,6-diamine
CID 117079543
9-phenyl-2-N-quinolin-6-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117080400
6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine
CID 21051794
6-N-(4-morpholin-4-ylphenyl)-9-phenyl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117092236
2-N-ethyl-6-N-phenyl-9-propan-2-ylpurine-2,6-diamine
CID 117086621
9-cyclohexyl-6-N-propyl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117088087
2-chloro-N-(3,5-dibromophenyl)-9-propan-2-ylpurin-6-amine
CID 176909183

Frequently Asked Questions

What is the IUPAC name of 9-propan-2-yl-2-N,6-N-bis(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
The IUPAC name of 9-propan-2-yl-2-N,6-N-bis(3,4,5-trimethoxyphenyl)purine-2,6-diamine (CID 117082482) is 9-propan-2-yl-2-N,6-N-bis(3,4,5-trimethoxyphenyl)purine-2,6-diamine.
What is the SMILES notation for 9-propan-2-yl-2-N,6-N-bis(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
The canonical SMILES for 9-propan-2-yl-2-N,6-N-bis(3,4,5-trimethoxyphenyl)purine-2,6-diamine is COc1cc(Nc2nc(Nc3cc(OC)c(OC)c(OC)c3)c3ncn(C(C)C)c3n2)cc(OC)c1OC.
What is the InChIKey of 9-propan-2-yl-2-N,6-N-bis(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
The InChIKey is FHYFSBXUHBWKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O6/c1-14(2)32-13-27-21-24(28-15-9-17(33-3)22(37-7)18(10-15)34-4)30-26(31-25(21)32)29-16-11-19(35-5)23(38-8)20(12-16)36-6/h9-14H,1-8H3,(H2,28,29,30,31).
What are the key properties of 9-propan-2-yl-2-N,6-N-bis(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
9-propan-2-yl-2-N,6-N-bis(3,4,5-trimethoxyphenyl)purine-2,6-diamine has a molecular weight of 524.58 g/mol, XLogP of 4.95, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9-propan-2-yl-2-N,6-N-bis(3,4,5-trimethoxyphenyl)purine-2,6-diamine is sourced from PubChem (CID 117082482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).