4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-N-(4-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-yl)benzamide

C26H30N9O+ — CID 54759462

IUPAC4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-N-(4-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-yl)benzamide
SMILESCC(C)n1c(Nc2ccccc2)nc2cnc(Nc3ccc(C(=O)N[N+]4=CCN(C)CC4)cc3)nc21
InChIInChI=1S/C26H29N9O/c1-18(2)35-23-22(30-26(35)29-20-7-5-4-6-8-20)17-27-25(31-23)28-21-11-9-19(10-12-21)24(36)32-34-15-13-33(3)14-16-34/h4-12,15,17-18H,13-14,16H2,1-3H3,(H2-,27,28,29,30,31,32,36)/p+1
InChIKeyRPFOKTXBVUCVAD-UHFFFAOYSA-O
MW484.59 g/mol
LogP3.57
Rot. Bonds7

About 4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-N-(4-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-yl)benzamide

4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-N-(4-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-yl)benzamide (PubChem CID 54759462) has the molecular formula C26H30N9O+ and a molecular weight of 484.59 g/mol. Its IUPAC name is 4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-N-(4-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-yl)benzamide.

Molecular Properties

Compound Name4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-N-(4-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-yl)benzamide
PubChem CID54759462
Molecular FormulaC26H30N9O+
Molecular Weight484.59 g/mol
Exact Mass484.26
IUPAC Name4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-N-(4-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-yl)benzamide
SMILESCC(C)n1c(Nc2ccccc2)nc2cnc(Nc3ccc(C(=O)N[N+]4=CCN(C)CC4)cc3)nc21
InChIInChI=1S/C26H29N9O/c1-18(2)35-23-22(30-26(35)29-20-7-5-4-6-8-20)17-27-25(31-23)28-21-11-9-19(10-12-21)24(36)32-34-15-13-33(3)14-16-34/h4-12,15,17-18H,13-14,16H2,1-3H3,(H2-,27,28,29,30,31,32,36)/p+1
InChIKeyRPFOKTXBVUCVAD-UHFFFAOYSA-O
XLogP3.57
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-3-fluoro-N-(4-methylpiperazin-1-yl)benzamide
CID 54759463
2-N-phenyl-9-propan-2-yl-8-N-pyridin-3-ylpurine-2,8-diamine
CID 155058890
8-N-[4-(dimethylamino)phenyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine
CID 155058892
2-N-[4-[2-(dipropylamino)ethoxy]phenyl]-8-N-phenyl-9-propan-2-ylpurine-2,8-diamine
CID 155058831
2-N-[4-[4-(3-chloropropyl)piperazin-1-yl]phenyl]-9-propan-2-yl-8-N-pyridin-3-ylpurine-2,8-diamine
CID 172553753
4-[[9-cyclopentyl-8-(pyridin-3-ylamino)purin-2-yl]amino]-N-(4-methylpiperazin-1-yl)benzamide
CID 54760772
2-N-[4-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-8-N-phenyl-9-N-propan-2-ylpurine-2,8,9-triamine
CID 89482649
2-anilino-N-[3-(4-methylpiperazin-1-yl)butyl]pyrimidine-5-carboxamide
CID 74246836
N-[3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]acetamide
CID 162660877
[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)-5-phosphanylpyrimidin-2-yl]amino]phenyl]-phenylmethanone
CID 143435129
(2-anilinopyrimidin-5-yl)-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone
CID 97156878
8-N-(2-fluorophenyl)-2-N-(1-phenylethyl)-9-propan-2-ylpurine-2,8-diamine;methane
CID 159045172

Frequently Asked Questions

What is the IUPAC name of 4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-N-(4-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-yl)benzamide?
The IUPAC name of 4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-N-(4-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-yl)benzamide (CID 54759462) is 4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-N-(4-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-yl)benzamide.
What is the SMILES notation for 4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-N-(4-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-yl)benzamide?
The canonical SMILES for 4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-N-(4-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-yl)benzamide is CC(C)n1c(Nc2ccccc2)nc2cnc(Nc3ccc(C(=O)N[N+]4=CCN(C)CC4)cc3)nc21.
What is the InChIKey of 4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-N-(4-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-yl)benzamide?
The InChIKey is RPFOKTXBVUCVAD-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H29N9O/c1-18(2)35-23-22(30-26(35)29-20-7-5-4-6-8-20)17-27-25(31-23)28-21-11-9-19(10-12-21)24(36)32-34-15-13-33(3)14-16-34/h4-12,15,17-18H,13-14,16H2,1-3H3,(H2-,27,28,29,30,31,32,36)/p+1.
What are the key properties of 4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-N-(4-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-yl)benzamide?
4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-N-(4-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-yl)benzamide has a molecular weight of 484.59 g/mol, XLogP of 3.57, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-N-(4-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-yl)benzamide is sourced from PubChem (CID 54759462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).