N-[1-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-2H-pyridin-4-yl]-3,4,5-trimethoxybenzamide bromide

C25H30BrN6O6- — CID 53470944

IUPACN-[1-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-2H-pyridin-4-yl]-3,4,5-trimethoxybenzamide bromide
SMILESCOc1cc(C(=O)NC2=CCN(CCCn3cnc4c3c(=O)n(C)c(=O)n4C)C=C2)cc(OC)c1OC.[Br-]
InChIInChI=1S/C25H30N6O6.BrH/c1-28-22-20(24(33)29(2)25(28)34)31(15-26-22)10-6-9-30-11-7-17(8-12-30)27-23(32)16-13-18(35-3)21(37-5)19(14-16)36-4;/h7-8,11,13-15H,6,9-10,12H2,1-5H3,(H,27,32);1H/p-1
InChIKeyCRHLCNIVMYTPFL-UHFFFAOYSA-M
MW590.46 g/mol
LogP-2.00
Rot. Bonds9

About N-[1-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-2H-pyridin-4-yl]-3,4,5-trimethoxybenzamide bromide

N-[1-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-2H-pyridin-4-yl]-3,4,5-trimethoxybenzamide bromide (PubChem CID 53470944) has the molecular formula C25H30BrN6O6- and a molecular weight of 590.46 g/mol. Its IUPAC name is N-[1-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-2H-pyridin-4-yl]-3,4,5-trimethoxybenzamide bromide.

Molecular Properties

Compound NameN-[1-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-2H-pyridin-4-yl]-3,4,5-trimethoxybenzamide bromide
PubChem CID53470944
Molecular FormulaC25H30BrN6O6-
Molecular Weight590.46 g/mol
Exact Mass589.14
IUPAC NameN-[1-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-2H-pyridin-4-yl]-3,4,5-trimethoxybenzamide bromide
SMILESCOc1cc(C(=O)NC2=CCN(CCCn3cnc4c3c(=O)n(C)c(=O)n4C)C=C2)cc(OC)c1OC.[Br-]
InChIInChI=1S/C25H30N6O6.BrH/c1-28-22-20(24(33)29(2)25(28)34)31(15-26-22)10-6-9-30-11-7-17(8-12-30)27-23(32)16-13-18(35-3)21(37-5)19(14-16)36-4;/h7-8,11,13-15H,6,9-10,12H2,1-5H3,(H,27,32);1H/p-1
InChIKeyCRHLCNIVMYTPFL-UHFFFAOYSA-M
XLogP-2.00
TPSA121.85 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.46
LogP ≤ 5-2.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[1-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-2H-pyridin-4-yl]-3,4,5-trimethoxybenzamide bromide with MolForge

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Related Compounds

N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-3,4,5-trimethoxybenzamide
CID 3054253
4-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propoxy]-3-methoxybenzoic acid
CID 175110659
N-[(2,5-dimethoxyphenyl)methyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 33103949
[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(3,4,5-trimethoxybenzoyl)oxypropyl] 3,4,5-trimethoxybenzoate
CID 110176709
2-[7-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate
CID 23605475
7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione
CID 67820115
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methoxyphenyl)propanamide
CID 6494608
N-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)-3,4,5-trimethoxybenzamide
CID 16840883
7-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 118724631
7-[8-(4-methoxyphenyl)-8-oxooctyl]-1,3-dimethylpurine-2,6-dione
CID 10835498
2-[7-[3-(diethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride
CID 52993646
7-[(5,8-dimethoxy-7-methylnaphthalen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 51040379

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-2H-pyridin-4-yl]-3,4,5-trimethoxybenzamide bromide?
The IUPAC name of N-[1-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-2H-pyridin-4-yl]-3,4,5-trimethoxybenzamide bromide (CID 53470944) is N-[1-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-2H-pyridin-4-yl]-3,4,5-trimethoxybenzamide bromide.
What is the SMILES notation for N-[1-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-2H-pyridin-4-yl]-3,4,5-trimethoxybenzamide bromide?
The canonical SMILES for N-[1-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-2H-pyridin-4-yl]-3,4,5-trimethoxybenzamide bromide is COc1cc(C(=O)NC2=CCN(CCCn3cnc4c3c(=O)n(C)c(=O)n4C)C=C2)cc(OC)c1OC.[Br-].
What is the InChIKey of N-[1-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-2H-pyridin-4-yl]-3,4,5-trimethoxybenzamide bromide?
The InChIKey is CRHLCNIVMYTPFL-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H30N6O6.BrH/c1-28-22-20(24(33)29(2)25(28)34)31(15-26-22)10-6-9-30-11-7-17(8-12-30)27-23(32)16-13-18(35-3)21(37-5)19(14-16)36-4;/h7-8,11,13-15H,6,9-10,12H2,1-5H3,(H,27,32);1H/p-1.
What are the key properties of N-[1-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-2H-pyridin-4-yl]-3,4,5-trimethoxybenzamide bromide?
N-[1-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-2H-pyridin-4-yl]-3,4,5-trimethoxybenzamide bromide has a molecular weight of 590.46 g/mol, XLogP of -2.00, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-2H-pyridin-4-yl]-3,4,5-trimethoxybenzamide bromide is sourced from PubChem (CID 53470944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).