2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid

C31H35FN6O4 — CID 56595843

IUPAC2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1nc(Nc2ccc(F)cc2)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C31H35FN6O4/c1-31(2,3)42-30(41)38(17-20-9-11-22(12-10-20)21-7-5-4-6-8-21)29-35-27(34-24-15-13-23(32)14-16-24)26-28(36-29)37(19-33-26)18-25(39)40/h9-16,19,21H,4-8,17-18H2,1-3H3,(H,39,40)(H,34,35,36)
InChIKeyBGEXOLYGAWPCNS-UHFFFAOYSA-N
MW574.66 g/mol
LogP6.78
Rot. Bonds8

About 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid

2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid (PubChem CID 56595843) has the molecular formula C31H35FN6O4 and a molecular weight of 574.66 g/mol. Its IUPAC name is 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid
PubChem CID56595843
Molecular FormulaC31H35FN6O4
Molecular Weight574.66 g/mol
Exact Mass574.27
IUPAC Name2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1nc(Nc2ccc(F)cc2)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C31H35FN6O4/c1-31(2,3)42-30(41)38(17-20-9-11-22(12-10-20)21-7-5-4-6-8-21)29-35-27(34-24-15-13-23(32)14-16-24)26-28(36-29)37(19-33-26)18-25(39)40/h9-16,19,21H,4-8,17-18H2,1-3H3,(H,39,40)(H,34,35,36)
InChIKeyBGEXOLYGAWPCNS-UHFFFAOYSA-N
XLogP6.78
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.66
LogP ≤ 56.78
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)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid?
The IUPAC name of 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid (CID 56595843) is 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid is CC(C)(C)OC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1nc(Nc2ccc(F)cc2)c2ncn(CC(=O)O)c2n1.
What is the InChIKey of 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid?
The InChIKey is BGEXOLYGAWPCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN6O4/c1-31(2,3)42-30(41)38(17-20-9-11-22(12-10-20)21-7-5-4-6-8-21)29-35-27(34-24-15-13-23(32)14-16-24)26-28(36-29)37(19-33-26)18-25(39)40/h9-16,19,21H,4-8,17-18H2,1-3H3,(H,39,40)(H,34,35,36).
What are the key properties of 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid?
2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid has a molecular weight of 574.66 g/mol, XLogP of 6.78, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid is sourced from PubChem (CID 56595843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).