2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetic acid

C31H30F5N5O5 — CID 56595989

IUPAC2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1nc(Oc2c(F)c(F)c(F)c(F)c2F)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C31H30F5N5O5/c1-31(2,3)46-30(44)41(13-16-9-11-18(12-10-16)17-7-5-4-6-8-17)29-38-27-25(37-15-40(27)14-19(42)43)28(39-29)45-26-23(35)21(33)20(32)22(34)24(26)36/h9-12,15,17H,4-8,13-14H2,1-3H3,(H,42,43)
InChIKeyITPMUUWJLMEPQV-UHFFFAOYSA-N
MW647.60 g/mol
LogP7.39
Rot. Bonds8

About 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetic acid

2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetic acid (PubChem CID 56595989) has the molecular formula C31H30F5N5O5 and a molecular weight of 647.60 g/mol. Its IUPAC name is 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetic acid
PubChem CID56595989
Molecular FormulaC31H30F5N5O5
Molecular Weight647.60 g/mol
Exact Mass647.22
IUPAC Name2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1nc(Oc2c(F)c(F)c(F)c(F)c2F)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C31H30F5N5O5/c1-31(2,3)46-30(44)41(13-16-9-11-18(12-10-16)17-7-5-4-6-8-17)29-38-27-25(37-15-40(27)14-19(42)43)28(39-29)45-26-23(35)21(33)20(32)22(34)24(26)36/h9-12,15,17H,4-8,13-14H2,1-3H3,(H,42,43)
InChIKeyITPMUUWJLMEPQV-UHFFFAOYSA-N
XLogP7.39
TPSA119.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.60
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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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-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetic acid?
The IUPAC name of 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetic acid (CID 56595989) is 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetic acid is CC(C)(C)OC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1nc(Oc2c(F)c(F)c(F)c(F)c2F)c2ncn(CC(=O)O)c2n1.
What is the InChIKey of 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetic acid?
The InChIKey is ITPMUUWJLMEPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F5N5O5/c1-31(2,3)46-30(44)41(13-16-9-11-18(12-10-16)17-7-5-4-6-8-17)29-38-27-25(37-15-40(27)14-19(42)43)28(39-29)45-26-23(35)21(33)20(32)22(34)24(26)36/h9-12,15,17H,4-8,13-14H2,1-3H3,(H,42,43).
What are the key properties of 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetic acid?
2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetic acid has a molecular weight of 647.60 g/mol, XLogP of 7.39, 8 rotatable bonds, 1 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-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetic acid is sourced from PubChem (CID 56595989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).