N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetamide

C24H26N6O4 — CID 3062666

IUPACN-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetamide
SMILESCc1ccc(C(=O)c2ccc(CC(=O)NCCn3cnc4c3c(=O)n(C)c(=O)n4C)n2C)cc1
InChIInChI=1S/C24H26N6O4/c1-15-5-7-16(8-6-15)21(32)18-10-9-17(27(18)2)13-19(31)25-11-12-30-14-26-22-20(30)23(33)29(4)24(34)28(22)3/h5-10,14H,11-13H2,1-4H3,(H,25,31)
InChIKeyBPVFPRBOEPFKIX-UHFFFAOYSA-N
MW462.51 g/mol
LogP0.67
Rot. Bonds7

About N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetamide

N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetamide (PubChem CID 3062666) has the molecular formula C24H26N6O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetamide
PubChem CID3062666
Molecular FormulaC24H26N6O4
Molecular Weight462.51 g/mol
Exact Mass462.20
IUPAC NameN-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetamide
SMILESCc1ccc(C(=O)c2ccc(CC(=O)NCCn3cnc4c3c(=O)n(C)c(=O)n4C)n2C)cc1
InChIInChI=1S/C24H26N6O4/c1-15-5-7-16(8-6-15)21(32)18-10-9-17(27(18)2)13-19(31)25-11-12-30-14-26-22-20(30)23(33)29(4)24(34)28(22)3/h5-10,14H,11-13H2,1-4H3,(H,25,31)
InChIKeyBPVFPRBOEPFKIX-UHFFFAOYSA-N
XLogP0.67
TPSA112.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetamide?
The IUPAC name of N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetamide (CID 3062666) is N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetamide.
What is the SMILES notation for N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetamide?
The canonical SMILES for N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetamide is Cc1ccc(C(=O)c2ccc(CC(=O)NCCn3cnc4c3c(=O)n(C)c(=O)n4C)n2C)cc1.
What is the InChIKey of N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetamide?
The InChIKey is BPVFPRBOEPFKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O4/c1-15-5-7-16(8-6-15)21(32)18-10-9-17(27(18)2)13-19(31)25-11-12-30-14-26-22-20(30)23(33)29(4)24(34)28(22)3/h5-10,14H,11-13H2,1-4H3,(H,25,31).
What are the key properties of N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetamide?
N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetamide has a molecular weight of 462.51 g/mol, XLogP of 0.67, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetamide is sourced from PubChem (CID 3062666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).