2-N-(4-aminocyclohexyl)-6-N-[4-(morpholin-4-ylmethyl)phenyl]-9-phenylpurine-2,6-diamine

C28H34N8O — CID 24762173

IUPAC2-N-(4-aminocyclohexyl)-6-N-[4-(morpholin-4-ylmethyl)phenyl]-9-phenylpurine-2,6-diamine
SMILESNC1CCC(Nc2nc(Nc3ccc(CN4CCOCC4)cc3)c3ncn(-c4ccccc4)c3n2)CC1
InChIInChI=1S/C28H34N8O/c29-21-8-12-23(13-9-21)32-28-33-26(25-27(34-28)36(19-30-25)24-4-2-1-3-5-24)31-22-10-6-20(7-11-22)18-35-14-16-37-17-15-35/h1-7,10-11,19,21,23H,8-9,12-18,29H2,(H2,31,32,33,34)
InChIKeyWXTHNIOSZSQDJR-UHFFFAOYSA-N
MW498.64 g/mol
LogP4.07
Rot. Bonds7

About 2-N-(4-aminocyclohexyl)-6-N-[4-(morpholin-4-ylmethyl)phenyl]-9-phenylpurine-2,6-diamine

2-N-(4-aminocyclohexyl)-6-N-[4-(morpholin-4-ylmethyl)phenyl]-9-phenylpurine-2,6-diamine (PubChem CID 24762173) has the molecular formula C28H34N8O and a molecular weight of 498.64 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-6-N-[4-(morpholin-4-ylmethyl)phenyl]-9-phenylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-6-N-[4-(morpholin-4-ylmethyl)phenyl]-9-phenylpurine-2,6-diamine
PubChem CID24762173
Molecular FormulaC28H34N8O
Molecular Weight498.64 g/mol
Exact Mass498.29
IUPAC Name2-N-(4-aminocyclohexyl)-6-N-[4-(morpholin-4-ylmethyl)phenyl]-9-phenylpurine-2,6-diamine
SMILESNC1CCC(Nc2nc(Nc3ccc(CN4CCOCC4)cc3)c3ncn(-c4ccccc4)c3n2)CC1
InChIInChI=1S/C28H34N8O/c29-21-8-12-23(13-9-21)32-28-33-26(25-27(34-28)36(19-30-25)24-4-2-1-3-5-24)31-22-10-6-20(7-11-22)18-35-14-16-37-17-15-35/h1-7,10-11,19,21,23H,8-9,12-18,29H2,(H2,31,32,33,34)
InChIKeyWXTHNIOSZSQDJR-UHFFFAOYSA-N
XLogP4.07
TPSA106.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.64
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[4-(morpholin-4-ylmethyl)phenyl]-9-phenylpurine-2,6-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[4-(morpholin-4-ylmethyl)phenyl]-9-phenylpurine-2,6-diamine (CID 24762173) is 2-N-(4-aminocyclohexyl)-6-N-[4-(morpholin-4-ylmethyl)phenyl]-9-phenylpurine-2,6-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-6-N-[4-(morpholin-4-ylmethyl)phenyl]-9-phenylpurine-2,6-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-6-N-[4-(morpholin-4-ylmethyl)phenyl]-9-phenylpurine-2,6-diamine is NC1CCC(Nc2nc(Nc3ccc(CN4CCOCC4)cc3)c3ncn(-c4ccccc4)c3n2)CC1.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-6-N-[4-(morpholin-4-ylmethyl)phenyl]-9-phenylpurine-2,6-diamine?
The InChIKey is WXTHNIOSZSQDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O/c29-21-8-12-23(13-9-21)32-28-33-26(25-27(34-28)36(19-30-25)24-4-2-1-3-5-24)31-22-10-6-20(7-11-22)18-35-14-16-37-17-15-35/h1-7,10-11,19,21,23H,8-9,12-18,29H2,(H2,31,32,33,34).
What are the key properties of 2-N-(4-aminocyclohexyl)-6-N-[4-(morpholin-4-ylmethyl)phenyl]-9-phenylpurine-2,6-diamine?
2-N-(4-aminocyclohexyl)-6-N-[4-(morpholin-4-ylmethyl)phenyl]-9-phenylpurine-2,6-diamine has a molecular weight of 498.64 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-6-N-[4-(morpholin-4-ylmethyl)phenyl]-9-phenylpurine-2,6-diamine is sourced from PubChem (CID 24762173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).