4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-3-fluoro-N-(4-methylpiperazin-1-yl)benzamide

C26H30FN9O — CID 54759463

IUPAC4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-3-fluoro-N-(4-methylpiperazin-1-yl)benzamide
SMILESCC(C)n1c(Nc2ccccc2)nc2cnc(Nc3ccc(C(=O)NN4CCN(C)CC4)cc3F)nc21
InChIInChI=1S/C26H30FN9O/c1-17(2)36-23-22(31-26(36)29-19-7-5-4-6-8-19)16-28-25(32-23)30-21-10-9-18(15-20(21)27)24(37)33-35-13-11-34(3)12-14-35/h4-10,15-17H,11-14H2,1-3H3,(H,29,31)(H,33,37)(H,28,30,32)
InChIKeyNVOZOBFMWRZFHB-UHFFFAOYSA-N
MW503.59 g/mol
LogP3.93
Rot. Bonds7

About 4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-3-fluoro-N-(4-methylpiperazin-1-yl)benzamide

4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-3-fluoro-N-(4-methylpiperazin-1-yl)benzamide (PubChem CID 54759463) has the molecular formula C26H30FN9O and a molecular weight of 503.59 g/mol. Its IUPAC name is 4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-3-fluoro-N-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound Name4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-3-fluoro-N-(4-methylpiperazin-1-yl)benzamide
PubChem CID54759463
Molecular FormulaC26H30FN9O
Molecular Weight503.59 g/mol
Exact Mass503.26
IUPAC Name4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-3-fluoro-N-(4-methylpiperazin-1-yl)benzamide
SMILESCC(C)n1c(Nc2ccccc2)nc2cnc(Nc3ccc(C(=O)NN4CCN(C)CC4)cc3F)nc21
InChIInChI=1S/C26H30FN9O/c1-17(2)36-23-22(31-26(36)29-19-7-5-4-6-8-19)16-28-25(32-23)30-21-10-9-18(15-20(21)27)24(37)33-35-13-11-34(3)12-14-35/h4-10,15-17H,11-14H2,1-3H3,(H,29,31)(H,33,37)(H,28,30,32)
InChIKeyNVOZOBFMWRZFHB-UHFFFAOYSA-N
XLogP3.93
TPSA103.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.59
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-3-fluoro-N-(4-methylpiperazin-1-yl)benzamide with MolForge

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Launch Full Analysis

Related Compounds

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
4-[[9-cyclopentyl-8-(pyridin-3-ylamino)purin-2-yl]amino]-N-(4-methylpiperazin-1-yl)benzamide
CID 54760772
2-N-phenyl-9-propan-2-yl-8-N-pyridin-3-ylpurine-2,8-diamine
CID 155058890
8-N-(2-fluorophenyl)-2-N-(1-phenylethyl)-9-propan-2-ylpurine-2,8-diamine;methane
CID 159045172
8-N-[4-(dimethylamino)phenyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine
CID 155058892
4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]-3-fluoro-N-(1-methylpiperidin-4-yl)benzamide
CID 70648280
8-N-(2-fluorophenyl)-2-N-(oxan-4-yl)-9-propan-2-ylpurine-2,8-diamine;methane
CID 158977450
2-N-[4-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]-8-N-phenyl-9-N-propan-2-ylpurine-2,8,9-triamine
CID 89482649
N-[2-[8-anilino-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide
CID 175128547
N-[3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]acetamide
CID 162660877
4-[(5,7-dimethyl-6-oxo-9-phenyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide
CID 68866064
3-fluoro-4-[(4-methylpiperazin-1-yl)amino]benzoic acid
CID 83025182

Frequently Asked Questions

What is the IUPAC name of 4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-3-fluoro-N-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of 4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-3-fluoro-N-(4-methylpiperazin-1-yl)benzamide (CID 54759463) is 4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-3-fluoro-N-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for 4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-3-fluoro-N-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for 4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-3-fluoro-N-(4-methylpiperazin-1-yl)benzamide is CC(C)n1c(Nc2ccccc2)nc2cnc(Nc3ccc(C(=O)NN4CCN(C)CC4)cc3F)nc21.
What is the InChIKey of 4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-3-fluoro-N-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is NVOZOBFMWRZFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN9O/c1-17(2)36-23-22(31-26(36)29-19-7-5-4-6-8-19)16-28-25(32-23)30-21-10-9-18(15-20(21)27)24(37)33-35-13-11-34(3)12-14-35/h4-10,15-17H,11-14H2,1-3H3,(H,29,31)(H,33,37)(H,28,30,32).
What are the key properties of 4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-3-fluoro-N-(4-methylpiperazin-1-yl)benzamide?
4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-3-fluoro-N-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 503.59 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-3-fluoro-N-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 54759463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).