6-(4-chlorophenyl)-2-(3-methoxyanilino)-8-[[(2R)-oxolan-2-yl]methyl]pteridin-7-one

C24H22ClN5O3 — CID 3233728

IUPAC6-(4-chlorophenyl)-2-(3-methoxyanilino)-8-[[(2R)-oxolan-2-yl]methyl]pteridin-7-one
SMILESCOc1cccc(Nc2ncc3nc(-c4ccc(Cl)cc4)c(=O)n(C[C@H]4CCCO4)c3n2)c1
InChIInChI=1S/C24H22ClN5O3/c1-32-18-5-2-4-17(12-18)27-24-26-13-20-22(29-24)30(14-19-6-3-11-33-19)23(31)21(28-20)15-7-9-16(25)10-8-15/h2,4-5,7-10,12-13,19H,3,6,11,14H2,1H3,(H,26,27,29)/t19-/m1/s1
InChIKeyFUADKFRWZOHTNF-LJQANCHMSA-N
MW463.93 g/mol
LogP4.44
Rot. Bonds6

About 6-(4-chlorophenyl)-2-(3-methoxyanilino)-8-[[(2R)-oxolan-2-yl]methyl]pteridin-7-one

6-(4-chlorophenyl)-2-(3-methoxyanilino)-8-[[(2R)-oxolan-2-yl]methyl]pteridin-7-one (PubChem CID 3233728) has the molecular formula C24H22ClN5O3 and a molecular weight of 463.93 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-(3-methoxyanilino)-8-[[(2R)-oxolan-2-yl]methyl]pteridin-7-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-(3-methoxyanilino)-8-[[(2R)-oxolan-2-yl]methyl]pteridin-7-one
PubChem CID3233728
Molecular FormulaC24H22ClN5O3
Molecular Weight463.93 g/mol
Exact Mass463.14
IUPAC Name6-(4-chlorophenyl)-2-(3-methoxyanilino)-8-[[(2R)-oxolan-2-yl]methyl]pteridin-7-one
SMILESCOc1cccc(Nc2ncc3nc(-c4ccc(Cl)cc4)c(=O)n(C[C@H]4CCCO4)c3n2)c1
InChIInChI=1S/C24H22ClN5O3/c1-32-18-5-2-4-17(12-18)27-24-26-13-20-22(29-24)30(14-19-6-3-11-33-19)23(31)21(28-20)15-7-9-16(25)10-8-15/h2,4-5,7-10,12-13,19H,3,6,11,14H2,1H3,(H,26,27,29)/t19-/m1/s1
InChIKeyFUADKFRWZOHTNF-LJQANCHMSA-N
XLogP4.44
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.93
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-(3-methoxyanilino)-8-[[(2R)-oxolan-2-yl]methyl]pteridin-7-one?
The IUPAC name of 6-(4-chlorophenyl)-2-(3-methoxyanilino)-8-[[(2R)-oxolan-2-yl]methyl]pteridin-7-one (CID 3233728) is 6-(4-chlorophenyl)-2-(3-methoxyanilino)-8-[[(2R)-oxolan-2-yl]methyl]pteridin-7-one.
What is the SMILES notation for 6-(4-chlorophenyl)-2-(3-methoxyanilino)-8-[[(2R)-oxolan-2-yl]methyl]pteridin-7-one?
The canonical SMILES for 6-(4-chlorophenyl)-2-(3-methoxyanilino)-8-[[(2R)-oxolan-2-yl]methyl]pteridin-7-one is COc1cccc(Nc2ncc3nc(-c4ccc(Cl)cc4)c(=O)n(C[C@H]4CCCO4)c3n2)c1.
What is the InChIKey of 6-(4-chlorophenyl)-2-(3-methoxyanilino)-8-[[(2R)-oxolan-2-yl]methyl]pteridin-7-one?
The InChIKey is FUADKFRWZOHTNF-LJQANCHMSA-N. The full InChI is InChI=1S/C24H22ClN5O3/c1-32-18-5-2-4-17(12-18)27-24-26-13-20-22(29-24)30(14-19-6-3-11-33-19)23(31)21(28-20)15-7-9-16(25)10-8-15/h2,4-5,7-10,12-13,19H,3,6,11,14H2,1H3,(H,26,27,29)/t19-/m1/s1.
What are the key properties of 6-(4-chlorophenyl)-2-(3-methoxyanilino)-8-[[(2R)-oxolan-2-yl]methyl]pteridin-7-one?
6-(4-chlorophenyl)-2-(3-methoxyanilino)-8-[[(2R)-oxolan-2-yl]methyl]pteridin-7-one has a molecular weight of 463.93 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-(3-methoxyanilino)-8-[[(2R)-oxolan-2-yl]methyl]pteridin-7-one is sourced from PubChem (CID 3233728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).