7-bromo-1,3-dimethyl-8-[N-(3-piperazin-1-ylpropyl)anilino]purino[7,8-a]pyrimidine-2,4-dione

C23H27BrN8O2 — CID 91133927

IUPAC7-bromo-1,3-dimethyl-8-[N-(3-piperazin-1-ylpropyl)anilino]purino[7,8-a]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(nc3nc(N(CCCN4CCNCC4)c4ccccc4)c(Br)cn32)n(C)c1=O
InChIInChI=1S/C23H27BrN8O2/c1-28-20-18(21(33)29(2)23(28)34)32-15-17(24)19(26-22(32)27-20)31(16-7-4-3-5-8-16)12-6-11-30-13-9-25-10-14-30/h3-5,7-8,15,25H,6,9-14H2,1-2H3
InChIKeyMWNVTQCSUUHMQG-UHFFFAOYSA-N
MW527.43 g/mol
LogP1.48
Rot. Bonds6

About 7-bromo-1,3-dimethyl-8-[N-(3-piperazin-1-ylpropyl)anilino]purino[7,8-a]pyrimidine-2,4-dione

7-bromo-1,3-dimethyl-8-[N-(3-piperazin-1-ylpropyl)anilino]purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 91133927) has the molecular formula C23H27BrN8O2 and a molecular weight of 527.43 g/mol. Its IUPAC name is 7-bromo-1,3-dimethyl-8-[N-(3-piperazin-1-ylpropyl)anilino]purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-bromo-1,3-dimethyl-8-[N-(3-piperazin-1-ylpropyl)anilino]purino[7,8-a]pyrimidine-2,4-dione
PubChem CID91133927
Molecular FormulaC23H27BrN8O2
Molecular Weight527.43 g/mol
Exact Mass526.14
IUPAC Name7-bromo-1,3-dimethyl-8-[N-(3-piperazin-1-ylpropyl)anilino]purino[7,8-a]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(nc3nc(N(CCCN4CCNCC4)c4ccccc4)c(Br)cn32)n(C)c1=O
InChIInChI=1S/C23H27BrN8O2/c1-28-20-18(21(33)29(2)23(28)34)32-15-17(24)19(26-22(32)27-20)31(16-7-4-3-5-8-16)12-6-11-30-13-9-25-10-14-30/h3-5,7-8,15,25H,6,9-14H2,1-2H3
InChIKeyMWNVTQCSUUHMQG-UHFFFAOYSA-N
XLogP1.48
TPSA92.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.43
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 7-bromo-1,3-dimethyl-8-[N-(3-piperazin-1-ylpropyl)anilino]purino[7,8-a]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-3-propyl-1H,3H-pyrido(2,1-f)purine-2,4-dione
CID 10359522
1-Benzyl-1H-1,3,4b,9-tetraaza-fluorene-2,4-dione
CID 21604934
2-(4-((4-imidazo(1,2-a)pyridin-3-ylpyrimidin-2-yl)amino)piperidin-1-yl)-N-methylacetamide
CID 24801863
6-cyclopropyl-3-(pyrimidin-5-ylamino)-N-[2-(pyrrolidine-1-carbonyl)-3-pyridinyl]pyrazine-2-carboxamide
CID 58548310
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)imidazo[1,2-a]pyridine-2-carboxamide
CID 66574145
1-amino-N-(pyridin-2-ylmethyl)pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 163215620
N-phenylimidazo[1,2-a]pyridine-2-carboxamide
CID 4876863
Pimefyllin
CID 65597
Pyrimido(2,1-f)purine-2,4(1H,3H)-dione, 6,7,8,9-tetrahydro-1,3-dimethyl-9-(4-(4-phenyl-1-piperazinyl)butyl)-
CID 3073449
N-(2-chloropyrimidin-4-yl)-2,5-dimethyl-1-phenyl-1H-imidazole-4-carboxamide
CID 71580550
A2AAR Antagonist 12o.2HCl
CID 164946830
3,7-Bis(2-methylpropyl)-8-pyridin-3-ylpurine-2,6-dione
CID 4330321

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1,3-dimethyl-8-[N-(3-piperazin-1-ylpropyl)anilino]purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 7-bromo-1,3-dimethyl-8-[N-(3-piperazin-1-ylpropyl)anilino]purino[7,8-a]pyrimidine-2,4-dione (CID 91133927) is 7-bromo-1,3-dimethyl-8-[N-(3-piperazin-1-ylpropyl)anilino]purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 7-bromo-1,3-dimethyl-8-[N-(3-piperazin-1-ylpropyl)anilino]purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 7-bromo-1,3-dimethyl-8-[N-(3-piperazin-1-ylpropyl)anilino]purino[7,8-a]pyrimidine-2,4-dione is Cn1c(=O)c2c(nc3nc(N(CCCN4CCNCC4)c4ccccc4)c(Br)cn32)n(C)c1=O.
What is the InChIKey of 7-bromo-1,3-dimethyl-8-[N-(3-piperazin-1-ylpropyl)anilino]purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is MWNVTQCSUUHMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN8O2/c1-28-20-18(21(33)29(2)23(28)34)32-15-17(24)19(26-22(32)27-20)31(16-7-4-3-5-8-16)12-6-11-30-13-9-25-10-14-30/h3-5,7-8,15,25H,6,9-14H2,1-2H3.
What are the key properties of 7-bromo-1,3-dimethyl-8-[N-(3-piperazin-1-ylpropyl)anilino]purino[7,8-a]pyrimidine-2,4-dione?
7-bromo-1,3-dimethyl-8-[N-(3-piperazin-1-ylpropyl)anilino]purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 527.43 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1,3-dimethyl-8-[N-(3-piperazin-1-ylpropyl)anilino]purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 91133927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).