N'-[[2-[2-(diethylamino)ethyl-methylamino]-9-(1H-indazol-6-yl)purin-8-yl]methyl]-N'-[9-(1H-indazol-6-yl)purin-2-yl]-N,N-dimethylpropane-1,3-diamine

C37H44N16 — CID 123488707

IUPACN'-[[2-[2-(diethylamino)ethyl-methylamino]-9-(1H-indazol-6-yl)purin-8-yl]methyl]-N'-[9-(1H-indazol-6-yl)purin-2-yl]-N,N-dimethylpropane-1,3-diamine
SMILESCCN(CC)CCN(C)c1ncc2nc(CN(CCCN(C)C)c3ncc4ncn(-c5ccc6cn[nH]c6c5)c4n3)n(-c3ccc4cn[nH]c4c3)c2n1
InChIInChI=1S/C37H44N16/c1-6-50(7-2)16-15-49(5)36-38-22-32-35(45-36)53(28-12-10-26-20-42-47-30(26)18-28)33(43-32)23-51(14-8-13-48(3)4)37-39-21-31-34(44-37)52(24-40-31)27-11-9-25-19-41-46-29(25)17-27/h9-12,17-22,24H,6-8,13-16,23H2,1-5H3,(H,41,46)(H,42,47)
InChIKeyMMBZCRSNFVQJEX-UHFFFAOYSA-N
MW712.87 g/mol
LogP4.43
Rot. Bonds15

About N'-[[2-[2-(diethylamino)ethyl-methylamino]-9-(1H-indazol-6-yl)purin-8-yl]methyl]-N'-[9-(1H-indazol-6-yl)purin-2-yl]-N,N-dimethylpropane-1,3-diamine

N'-[[2-[2-(diethylamino)ethyl-methylamino]-9-(1H-indazol-6-yl)purin-8-yl]methyl]-N'-[9-(1H-indazol-6-yl)purin-2-yl]-N,N-dimethylpropane-1,3-diamine (PubChem CID 123488707) has the molecular formula C37H44N16 and a molecular weight of 712.87 g/mol. Its IUPAC name is N'-[[2-[2-(diethylamino)ethyl-methylamino]-9-(1H-indazol-6-yl)purin-8-yl]methyl]-N'-[9-(1H-indazol-6-yl)purin-2-yl]-N,N-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[[2-[2-(diethylamino)ethyl-methylamino]-9-(1H-indazol-6-yl)purin-8-yl]methyl]-N'-[9-(1H-indazol-6-yl)purin-2-yl]-N,N-dimethylpropane-1,3-diamine
PubChem CID123488707
Molecular FormulaC37H44N16
Molecular Weight712.87 g/mol
Exact Mass712.39
IUPAC NameN'-[[2-[2-(diethylamino)ethyl-methylamino]-9-(1H-indazol-6-yl)purin-8-yl]methyl]-N'-[9-(1H-indazol-6-yl)purin-2-yl]-N,N-dimethylpropane-1,3-diamine
SMILESCCN(CC)CCN(C)c1ncc2nc(CN(CCCN(C)C)c3ncc4ncn(-c5ccc6cn[nH]c6c5)c4n3)n(-c3ccc4cn[nH]c4c3)c2n1
InChIInChI=1S/C37H44N16/c1-6-50(7-2)16-15-49(5)36-38-22-32-35(45-36)53(28-12-10-26-20-42-47-30(26)18-28)33(43-32)23-51(14-8-13-48(3)4)37-39-21-31-34(44-37)52(24-40-31)27-11-9-25-19-41-46-29(25)17-27/h9-12,17-22,24H,6-8,13-16,23H2,1-5H3,(H,41,46)(H,42,47)
InChIKeyMMBZCRSNFVQJEX-UHFFFAOYSA-N
XLogP4.43
TPSA157.52 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.87
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze N'-[[2-[2-(diethylamino)ethyl-methylamino]-9-(1H-indazol-6-yl)purin-8-yl]methyl]-N'-[9-(1H-indazol-6-yl)purin-2-yl]-N,N-dimethylpropane-1,3-diamine 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

Amredobresib
CID 76072013
N-[4-(dimethylphosphoryl)phenyl]-9-[(E)-2-(5-methyl-1H-indazol-4-yl)ethenyl]-9H-purin-6-amine
CID 44517648
Pyrazolo[3,4-d]pyrimidine 16
CID 6539967
9-(2-(1H-indazol-4-yl)vinyl)-N-(4-(dimethylphosphoryl)phenyl)-9H-purin-6-amine
CID 44561737
3-(1H-Indazol-5-yl)-N-propylimidazo(1,2-b)pyridazin-6-amine
CID 70679308
7-Fluoro-4-(5-Methyl-3h-Imidazo[4,5-B]pyridin-6-Yl)-2,4-Dihydropyrazolo[4,3-B]indole
CID 73426341
7-(1-Benzyl-1h-Pyrazol-4-Yl)-2-(Pyridin-4-Yl)-5h-Pyrrolo[2,3-B]pyrazine
CID 73777037
N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11238677
N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-(2-phenylethyl)imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11456201
N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-(pyridin-4-ylmethyl)imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11478841
N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-[(2-methyl-4-pyridinyl)methyl]imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11478962
6-[6-(1H-pyrazol-4-yl)-[1,2,3]triazolo[4,5-b]pyrazin-1-ylmethyl]-quinoline
CID 24851953

Frequently Asked Questions

What is the IUPAC name of N'-[[2-[2-(diethylamino)ethyl-methylamino]-9-(1H-indazol-6-yl)purin-8-yl]methyl]-N'-[9-(1H-indazol-6-yl)purin-2-yl]-N,N-dimethylpropane-1,3-diamine?
The IUPAC name of N'-[[2-[2-(diethylamino)ethyl-methylamino]-9-(1H-indazol-6-yl)purin-8-yl]methyl]-N'-[9-(1H-indazol-6-yl)purin-2-yl]-N,N-dimethylpropane-1,3-diamine (CID 123488707) is N'-[[2-[2-(diethylamino)ethyl-methylamino]-9-(1H-indazol-6-yl)purin-8-yl]methyl]-N'-[9-(1H-indazol-6-yl)purin-2-yl]-N,N-dimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[[2-[2-(diethylamino)ethyl-methylamino]-9-(1H-indazol-6-yl)purin-8-yl]methyl]-N'-[9-(1H-indazol-6-yl)purin-2-yl]-N,N-dimethylpropane-1,3-diamine?
The canonical SMILES for N'-[[2-[2-(diethylamino)ethyl-methylamino]-9-(1H-indazol-6-yl)purin-8-yl]methyl]-N'-[9-(1H-indazol-6-yl)purin-2-yl]-N,N-dimethylpropane-1,3-diamine is CCN(CC)CCN(C)c1ncc2nc(CN(CCCN(C)C)c3ncc4ncn(-c5ccc6cn[nH]c6c5)c4n3)n(-c3ccc4cn[nH]c4c3)c2n1.
What is the InChIKey of N'-[[2-[2-(diethylamino)ethyl-methylamino]-9-(1H-indazol-6-yl)purin-8-yl]methyl]-N'-[9-(1H-indazol-6-yl)purin-2-yl]-N,N-dimethylpropane-1,3-diamine?
The InChIKey is MMBZCRSNFVQJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N16/c1-6-50(7-2)16-15-49(5)36-38-22-32-35(45-36)53(28-12-10-26-20-42-47-30(26)18-28)33(43-32)23-51(14-8-13-48(3)4)37-39-21-31-34(44-37)52(24-40-31)27-11-9-25-19-41-46-29(25)17-27/h9-12,17-22,24H,6-8,13-16,23H2,1-5H3,(H,41,46)(H,42,47).
What are the key properties of N'-[[2-[2-(diethylamino)ethyl-methylamino]-9-(1H-indazol-6-yl)purin-8-yl]methyl]-N'-[9-(1H-indazol-6-yl)purin-2-yl]-N,N-dimethylpropane-1,3-diamine?
N'-[[2-[2-(diethylamino)ethyl-methylamino]-9-(1H-indazol-6-yl)purin-8-yl]methyl]-N'-[9-(1H-indazol-6-yl)purin-2-yl]-N,N-dimethylpropane-1,3-diamine has a molecular weight of 712.87 g/mol, XLogP of 4.43, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-[2-(diethylamino)ethyl-methylamino]-9-(1H-indazol-6-yl)purin-8-yl]methyl]-N'-[9-(1H-indazol-6-yl)purin-2-yl]-N,N-dimethylpropane-1,3-diamine is sourced from PubChem (CID 123488707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).