2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2-methylpropylamino)purin-9-yl]acetic acid

C24H32N6O2 — CID 53326883

IUPAC2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2-methylpropylamino)purin-9-yl]acetic acid
SMILESCC(C)CNc1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O
InChIInChI=1S/C24H32N6O2/c1-16(2)12-25-22-21-23(30(15-27-21)14-20(31)32)29-24(28-22)26-13-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h8-11,15-16,18H,3-7,12-14H2,1-2H3,(H,31,32)(H2,25,26,28,29)
InChIKeyBVLKXGHXDPHLOX-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.64
Rot. Bonds9

About 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2-methylpropylamino)purin-9-yl]acetic acid

2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2-methylpropylamino)purin-9-yl]acetic acid (PubChem CID 53326883) has the molecular formula C24H32N6O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2-methylpropylamino)purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2-methylpropylamino)purin-9-yl]acetic acid
PubChem CID53326883
Molecular FormulaC24H32N6O2
Molecular Weight436.56 g/mol
Exact Mass436.26
IUPAC Name2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2-methylpropylamino)purin-9-yl]acetic acid
SMILESCC(C)CNc1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O
InChIInChI=1S/C24H32N6O2/c1-16(2)12-25-22-21-23(30(15-27-21)14-20(31)32)29-24(28-22)26-13-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h8-11,15-16,18H,3-7,12-14H2,1-2H3,(H,31,32)(H2,25,26,28,29)
InChIKeyBVLKXGHXDPHLOX-UHFFFAOYSA-N
XLogP4.64
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2-methylpropylamino)purin-9-yl]acetic acid?
The IUPAC name of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2-methylpropylamino)purin-9-yl]acetic acid (CID 53326883) is 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2-methylpropylamino)purin-9-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2-methylpropylamino)purin-9-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2-methylpropylamino)purin-9-yl]acetic acid is CC(C)CNc1nc(NCc2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)O.
What is the InChIKey of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2-methylpropylamino)purin-9-yl]acetic acid?
The InChIKey is BVLKXGHXDPHLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O2/c1-16(2)12-25-22-21-23(30(15-27-21)14-20(31)32)29-24(28-22)26-13-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h8-11,15-16,18H,3-7,12-14H2,1-2H3,(H,31,32)(H2,25,26,28,29).
What are the key properties of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2-methylpropylamino)purin-9-yl]acetic acid?
2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2-methylpropylamino)purin-9-yl]acetic acid has a molecular weight of 436.56 g/mol, XLogP of 4.64, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2-methylpropylamino)purin-9-yl]acetic acid is sourced from PubChem (CID 53326883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).