2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid

C24H30N6O3 — CID 53321740

IUPAC2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(N3CCOCC3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C24H30N6O3/c31-20(32)15-30-16-26-21-22(29-10-12-33-13-11-29)27-24(28-23(21)30)25-14-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h6-9,16,18H,1-5,10-15H2,(H,31,32)(H,25,27,28)
InChIKeyYMCARKMAVVWSAM-UHFFFAOYSA-N
MW450.54 g/mol
LogP3.41
Rot. Bonds7

About 2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid

2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid (PubChem CID 53321740) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid
PubChem CID53321740
Molecular FormulaC24H30N6O3
Molecular Weight450.54 g/mol
Exact Mass450.24
IUPAC Name2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(N3CCOCC3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C24H30N6O3/c31-20(32)15-30-16-26-21-22(29-10-12-33-13-11-29)27-24(28-23(21)30)25-14-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h6-9,16,18H,1-5,10-15H2,(H,31,32)(H,25,27,28)
InChIKeyYMCARKMAVVWSAM-UHFFFAOYSA-N
XLogP3.41
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid?
The IUPAC name of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid (CID 53321740) is 2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid is O=C(O)Cn1cnc2c(N3CCOCC3)nc(NCc3ccc(C4CCCCC4)cc3)nc21.
What is the InChIKey of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid?
The InChIKey is YMCARKMAVVWSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3/c31-20(32)15-30-16-26-21-22(29-10-12-33-13-11-29)27-24(28-23(21)30)25-14-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h6-9,16,18H,1-5,10-15H2,(H,31,32)(H,25,27,28).
What are the key properties of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid?
2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid has a molecular weight of 450.54 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-cyclohexylphenyl)methylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid is sourced from PubChem (CID 53321740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).