1-[(4-chlorophenyl)methyl]-3-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-8-ethyl-7-methylpurine-2,6-dione;2-[1-[(4-chlorophenyl)methyl]-8-ethyl-7-methyl-2,6-dioxopurin-3-yl]acetic acid

C38H39Cl2F2N9O7 — CID 68913622

IUPAC1-[(4-chlorophenyl)methyl]-3-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-8-ethyl-7-methylpurine-2,6-dione;2-[1-[(4-chlorophenyl)methyl]-8-ethyl-7-methyl-2,6-dioxopurin-3-yl]acetic acid
SMILESCCc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2CC(=O)N2CCC(F)(F)C2)n1C.CCc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2CC(=O)O)n1C
InChIInChI=1S/C21H22ClF2N5O3.C17H17ClN4O4/c1-3-15-25-18-17(26(15)2)19(31)29(10-13-4-6-14(22)7-5-13)20(32)28(18)11-16(30)27-9-8-21(23,24)12-27;1-3-12-19-15-14(20(12)2)16(25)22(17(26)21(15)9-13(23)24)8-10-4-6-11(18)7-5-10/h4-7H,3,8-12H2,1-2H3;4-7H,3,8-9H2,1-2H3,(H,23,24)
InChIKeyDKLKZODGDAWRSG-UHFFFAOYSA-N
MW842.69 g/mol
LogP3.27
Rot. Bonds10

About 1-[(4-chlorophenyl)methyl]-3-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-8-ethyl-7-methylpurine-2,6-dione;2-[1-[(4-chlorophenyl)methyl]-8-ethyl-7-methyl-2,6-dioxopurin-3-yl]acetic acid

1-[(4-chlorophenyl)methyl]-3-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-8-ethyl-7-methylpurine-2,6-dione;2-[1-[(4-chlorophenyl)methyl]-8-ethyl-7-methyl-2,6-dioxopurin-3-yl]acetic acid (PubChem CID 68913622) has the molecular formula C38H39Cl2F2N9O7 and a molecular weight of 842.69 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-8-ethyl-7-methylpurine-2,6-dione;2-[1-[(4-chlorophenyl)methyl]-8-ethyl-7-methyl-2,6-dioxopurin-3-yl]acetic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-8-ethyl-7-methylpurine-2,6-dione;2-[1-[(4-chlorophenyl)methyl]-8-ethyl-7-methyl-2,6-dioxopurin-3-yl]acetic acid
PubChem CID68913622
Molecular FormulaC38H39Cl2F2N9O7
Molecular Weight842.69 g/mol
Exact Mass841.23
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-8-ethyl-7-methylpurine-2,6-dione;2-[1-[(4-chlorophenyl)methyl]-8-ethyl-7-methyl-2,6-dioxopurin-3-yl]acetic acid
SMILESCCc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2CC(=O)N2CCC(F)(F)C2)n1C.CCc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2CC(=O)O)n1C
InChIInChI=1S/C21H22ClF2N5O3.C17H17ClN4O4/c1-3-15-25-18-17(26(15)2)19(31)29(10-13-4-6-14(22)7-5-13)20(32)28(18)11-16(30)27-9-8-21(23,24)12-27;1-3-12-19-15-14(20(12)2)16(25)22(17(26)21(15)9-13(23)24)8-10-4-6-11(18)7-5-10/h4-7H,3,8-12H2,1-2H3;4-7H,3,8-9H2,1-2H3,(H,23,24)
InChIKeyDKLKZODGDAWRSG-UHFFFAOYSA-N
XLogP3.27
TPSA181.25 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.69
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 1-[(4-chlorophenyl)methyl]-3-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-8-ethyl-7-methylpurine-2,6-dione;2-[1-[(4-chlorophenyl)methyl]-8-ethyl-7-methyl-2,6-dioxopurin-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-8-ethyl-7-methylpurine-2,6-dione;2-[1-[(4-chlorophenyl)methyl]-8-ethyl-7-methyl-2,6-dioxopurin-3-yl]acetic acid?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-8-ethyl-7-methylpurine-2,6-dione;2-[1-[(4-chlorophenyl)methyl]-8-ethyl-7-methyl-2,6-dioxopurin-3-yl]acetic acid (CID 68913622) is 1-[(4-chlorophenyl)methyl]-3-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-8-ethyl-7-methylpurine-2,6-dione;2-[1-[(4-chlorophenyl)methyl]-8-ethyl-7-methyl-2,6-dioxopurin-3-yl]acetic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-8-ethyl-7-methylpurine-2,6-dione;2-[1-[(4-chlorophenyl)methyl]-8-ethyl-7-methyl-2,6-dioxopurin-3-yl]acetic acid?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-8-ethyl-7-methylpurine-2,6-dione;2-[1-[(4-chlorophenyl)methyl]-8-ethyl-7-methyl-2,6-dioxopurin-3-yl]acetic acid is CCc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2CC(=O)N2CCC(F)(F)C2)n1C.CCc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2CC(=O)O)n1C.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-8-ethyl-7-methylpurine-2,6-dione;2-[1-[(4-chlorophenyl)methyl]-8-ethyl-7-methyl-2,6-dioxopurin-3-yl]acetic acid?
The InChIKey is DKLKZODGDAWRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2N5O3.C17H17ClN4O4/c1-3-15-25-18-17(26(15)2)19(31)29(10-13-4-6-14(22)7-5-13)20(32)28(18)11-16(30)27-9-8-21(23,24)12-27;1-3-12-19-15-14(20(12)2)16(25)22(17(26)21(15)9-13(23)24)8-10-4-6-11(18)7-5-10/h4-7H,3,8-12H2,1-2H3;4-7H,3,8-9H2,1-2H3,(H,23,24).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-8-ethyl-7-methylpurine-2,6-dione;2-[1-[(4-chlorophenyl)methyl]-8-ethyl-7-methyl-2,6-dioxopurin-3-yl]acetic acid?
1-[(4-chlorophenyl)methyl]-3-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-8-ethyl-7-methylpurine-2,6-dione;2-[1-[(4-chlorophenyl)methyl]-8-ethyl-7-methyl-2,6-dioxopurin-3-yl]acetic acid has a molecular weight of 842.69 g/mol, XLogP of 3.27, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-8-ethyl-7-methylpurine-2,6-dione;2-[1-[(4-chlorophenyl)methyl]-8-ethyl-7-methyl-2,6-dioxopurin-3-yl]acetic acid is sourced from PubChem (CID 68913622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).