2,6-dichloro-9-(3-methylphenyl)purine;5-[9-(3-methylphenyl)-2-morpholin-4-ylpurin-6-yl]pyrazin-2-amine

C32H28Cl2N12O — CID 157218977

IUPAC2,6-dichloro-9-(3-methylphenyl)purine;5-[9-(3-methylphenyl)-2-morpholin-4-ylpurin-6-yl]pyrazin-2-amine
SMILESCc1cccc(-n2cnc3c(-c4cnc(N)cn4)nc(N4CCOCC4)nc32)c1.Cc1cccc(-n2cnc3c(Cl)nc(Cl)nc32)c1
InChIInChI=1S/C20H20N8O.C12H8Cl2N4/c1-13-3-2-4-14(9-13)28-12-24-18-17(15-10-23-16(21)11-22-15)25-20(26-19(18)28)27-5-7-29-8-6-27;1-7-3-2-4-8(5-7)18-6-15-9-10(13)16-12(14)17-11(9)18/h2-4,9-12H,5-8H2,1H3,(H2,21,23);2-6H,1H3
InChIKeyASTJCJXMQUYZBZ-UHFFFAOYSA-N
MW667.57 g/mol
LogP5.43
Rot. Bonds4

About 2,6-dichloro-9-(3-methylphenyl)purine;5-[9-(3-methylphenyl)-2-morpholin-4-ylpurin-6-yl]pyrazin-2-amine

2,6-dichloro-9-(3-methylphenyl)purine;5-[9-(3-methylphenyl)-2-morpholin-4-ylpurin-6-yl]pyrazin-2-amine (PubChem CID 157218977) has the molecular formula C32H28Cl2N12O and a molecular weight of 667.57 g/mol. Its IUPAC name is 2,6-dichloro-9-(3-methylphenyl)purine;5-[9-(3-methylphenyl)-2-morpholin-4-ylpurin-6-yl]pyrazin-2-amine.

Molecular Properties

Compound Name2,6-dichloro-9-(3-methylphenyl)purine;5-[9-(3-methylphenyl)-2-morpholin-4-ylpurin-6-yl]pyrazin-2-amine
PubChem CID157218977
Molecular FormulaC32H28Cl2N12O
Molecular Weight667.57 g/mol
Exact Mass666.19
IUPAC Name2,6-dichloro-9-(3-methylphenyl)purine;5-[9-(3-methylphenyl)-2-morpholin-4-ylpurin-6-yl]pyrazin-2-amine
SMILESCc1cccc(-n2cnc3c(-c4cnc(N)cn4)nc(N4CCOCC4)nc32)c1.Cc1cccc(-n2cnc3c(Cl)nc(Cl)nc32)c1
InChIInChI=1S/C20H20N8O.C12H8Cl2N4/c1-13-3-2-4-14(9-13)28-12-24-18-17(15-10-23-16(21)11-22-15)25-20(26-19(18)28)27-5-7-29-8-6-27;1-7-3-2-4-8(5-7)18-6-15-9-10(13)16-12(14)17-11(9)18/h2-4,9-12H,5-8H2,1H3,(H2,21,23);2-6H,1H3
InChIKeyASTJCJXMQUYZBZ-UHFFFAOYSA-N
XLogP5.43
TPSA151.47 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500667.57
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Related Compounds

8-(1H-indol-4-yl)-2,6-bis((3R)-3-methylmorpholin-4-yl)-7H-purine
CID 60148794
8-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]-2-[(3S)-3-methylmorpholin-4-yl]-9H-purine
CID 60148924
5-(2-Morpholin-4-Yl-7-Pyridin-3-Yl-6,7-Dihydro-5h-Pyrrolo[2,3-D]pyrimidin-4-Yl)-Pyrimidin-2-Ylamine
CID 24889936
US9266891, III-19
CID 90161075
N-(2-chloro-6-methylphenyl)-12-morpholin-4-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
CID 9908658
2-(2,6-dichlorophenyl)-N-(6-morpholin-4-ylpyrimidin-4-yl)-1H-imidazo[4,5-c]pyridin-4-amine
CID 53373594
4-[[4-(2-Methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)phenyl]methyl]morpholine
CID 146315950
3-chloro-N-(4-morpholin-4-ylphenyl)-6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-amine
CID 49800150
5-(2-(4-Fluorophenyl)-9-morpholino-1,2,3,4-tetrahydropyrido[3',4':4,5]imidazo[1,2-a]pyrazin-7-yl)pyrimidin-2-amine
CID 137642764
4-[6-[4-[2-(3,4-Difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]morpholine
CID 11454703
2-(4-(6-(6-(2-(2-chloro-6-methylphenylamino)-1H-benzo[d]imidazol-1-yl)pyrimidin-4-ylamino)-2-methylpyrimidin-4-yl)piperazin-1-yl)ethanol
CID 15949712
N-(2-chloro-6-methylphenyl)-1-(6-(5-(2-morpholinoethyl)pyridin-2-ylamino)pyrimidin-4-yl)-1H-benzo[d]imidazol-2-amine
CID 15949887

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-9-(3-methylphenyl)purine;5-[9-(3-methylphenyl)-2-morpholin-4-ylpurin-6-yl]pyrazin-2-amine?
The IUPAC name of 2,6-dichloro-9-(3-methylphenyl)purine;5-[9-(3-methylphenyl)-2-morpholin-4-ylpurin-6-yl]pyrazin-2-amine (CID 157218977) is 2,6-dichloro-9-(3-methylphenyl)purine;5-[9-(3-methylphenyl)-2-morpholin-4-ylpurin-6-yl]pyrazin-2-amine.
What is the SMILES notation for 2,6-dichloro-9-(3-methylphenyl)purine;5-[9-(3-methylphenyl)-2-morpholin-4-ylpurin-6-yl]pyrazin-2-amine?
The canonical SMILES for 2,6-dichloro-9-(3-methylphenyl)purine;5-[9-(3-methylphenyl)-2-morpholin-4-ylpurin-6-yl]pyrazin-2-amine is Cc1cccc(-n2cnc3c(-c4cnc(N)cn4)nc(N4CCOCC4)nc32)c1.Cc1cccc(-n2cnc3c(Cl)nc(Cl)nc32)c1.
What is the InChIKey of 2,6-dichloro-9-(3-methylphenyl)purine;5-[9-(3-methylphenyl)-2-morpholin-4-ylpurin-6-yl]pyrazin-2-amine?
The InChIKey is ASTJCJXMQUYZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8O.C12H8Cl2N4/c1-13-3-2-4-14(9-13)28-12-24-18-17(15-10-23-16(21)11-22-15)25-20(26-19(18)28)27-5-7-29-8-6-27;1-7-3-2-4-8(5-7)18-6-15-9-10(13)16-12(14)17-11(9)18/h2-4,9-12H,5-8H2,1H3,(H2,21,23);2-6H,1H3.
What are the key properties of 2,6-dichloro-9-(3-methylphenyl)purine;5-[9-(3-methylphenyl)-2-morpholin-4-ylpurin-6-yl]pyrazin-2-amine?
2,6-dichloro-9-(3-methylphenyl)purine;5-[9-(3-methylphenyl)-2-morpholin-4-ylpurin-6-yl]pyrazin-2-amine has a molecular weight of 667.57 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-9-(3-methylphenyl)purine;5-[9-(3-methylphenyl)-2-morpholin-4-ylpurin-6-yl]pyrazin-2-amine is sourced from PubChem (CID 157218977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).