N-[4-[8-(2-fluoroanilino)-2-[[4-(methanesulfonamido)cyclohexyl]amino]purin-9-yl]cyclohexyl]acetamide;methane

C27H39FN8O3S — CID 159789351

IUPACN-[4-[8-(2-fluoroanilino)-2-[[4-(methanesulfonamido)cyclohexyl]amino]purin-9-yl]cyclohexyl]acetamide;methane
SMILESC.CC(=O)NC1CCC(n2c(Nc3ccccc3F)nc3cnc(NC4CCC(NS(C)(=O)=O)CC4)nc32)CC1
InChIInChI=1S/C26H35FN8O3S.CH4/c1-16(36)29-17-11-13-20(14-12-17)35-24-23(32-26(35)31-22-6-4-3-5-21(22)27)15-28-25(33-24)30-18-7-9-19(10-8-18)34-39(2,37)38;/h3-6,15,17-20,34H,7-14H2,1-2H3,(H,29,36)(H,31,32)(H,28,30,33);1H4
InChIKeyNIIXRXBUBNATRE-UHFFFAOYSA-N
MW574.73 g/mol
LogP4.24
Rot. Bonds8

About N-[4-[8-(2-fluoroanilino)-2-[[4-(methanesulfonamido)cyclohexyl]amino]purin-9-yl]cyclohexyl]acetamide;methane

N-[4-[8-(2-fluoroanilino)-2-[[4-(methanesulfonamido)cyclohexyl]amino]purin-9-yl]cyclohexyl]acetamide;methane (PubChem CID 159789351) has the molecular formula C27H39FN8O3S and a molecular weight of 574.73 g/mol. Its IUPAC name is N-[4-[8-(2-fluoroanilino)-2-[[4-(methanesulfonamido)cyclohexyl]amino]purin-9-yl]cyclohexyl]acetamide;methane.

Molecular Properties

Compound NameN-[4-[8-(2-fluoroanilino)-2-[[4-(methanesulfonamido)cyclohexyl]amino]purin-9-yl]cyclohexyl]acetamide;methane
PubChem CID159789351
Molecular FormulaC27H39FN8O3S
Molecular Weight574.73 g/mol
Exact Mass574.28
IUPAC NameN-[4-[8-(2-fluoroanilino)-2-[[4-(methanesulfonamido)cyclohexyl]amino]purin-9-yl]cyclohexyl]acetamide;methane
SMILESC.CC(=O)NC1CCC(n2c(Nc3ccccc3F)nc3cnc(NC4CCC(NS(C)(=O)=O)CC4)nc32)CC1
InChIInChI=1S/C26H35FN8O3S.CH4/c1-16(36)29-17-11-13-20(14-12-17)35-24-23(32-26(35)31-22-6-4-3-5-21(22)27)15-28-25(33-24)30-18-7-9-19(10-8-18)34-39(2,37)38;/h3-6,15,17-20,34H,7-14H2,1-2H3,(H,29,36)(H,31,32)(H,28,30,33);1H4
InChIKeyNIIXRXBUBNATRE-UHFFFAOYSA-N
XLogP4.24
TPSA142.93 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.73
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[4-[8-(2-fluoroanilino)-2-[[4-(methanesulfonamido)cyclohexyl]amino]purin-9-yl]cyclohexyl]acetamide;methane 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

2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-(2-fluorophenyl)purine-2,8-diamine
CID 57392289
N-[4-[8-(2-fluoroanilino)-2-[(4-methoxyphenyl)methyl]purin-9-yl]cyclohexyl]methanesulfonamide
CID 159963973
[3-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)amino]purin-9-yl]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 58772881
N-[4-[[9-(oxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]methanesulfonamide
CID 76572958
4-[8-(2,3-difluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121254300
9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-methylpropyl)purine-2,8-diamine;methane
CID 158512271
N-cyclopropyl-4-[8-(2,6-difluoroanilino)-2-(propan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide;methane
CID 159863838
[4-[[8-(2-fluoro-6-methylanilino)-9-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]purin-2-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone
CID 71159407
9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-fluorophenyl)purine-2,8-diamine;methane
CID 159515846
8-N-(2-fluorophenyl)-2-N-(oxan-4-yl)-9-propan-2-ylpurine-2,8-diamine;methane
CID 158977450
4-[[8-(2-fluoroanilino)-9-(3-methyliminopropyl)purin-2-yl]amino]cyclohexan-1-ol
CID 130311368
N-[4-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]methanesulfinamide
CID 143262171

Frequently Asked Questions

What is the IUPAC name of N-[4-[8-(2-fluoroanilino)-2-[[4-(methanesulfonamido)cyclohexyl]amino]purin-9-yl]cyclohexyl]acetamide;methane?
The IUPAC name of N-[4-[8-(2-fluoroanilino)-2-[[4-(methanesulfonamido)cyclohexyl]amino]purin-9-yl]cyclohexyl]acetamide;methane (CID 159789351) is N-[4-[8-(2-fluoroanilino)-2-[[4-(methanesulfonamido)cyclohexyl]amino]purin-9-yl]cyclohexyl]acetamide;methane.
What is the SMILES notation for N-[4-[8-(2-fluoroanilino)-2-[[4-(methanesulfonamido)cyclohexyl]amino]purin-9-yl]cyclohexyl]acetamide;methane?
The canonical SMILES for N-[4-[8-(2-fluoroanilino)-2-[[4-(methanesulfonamido)cyclohexyl]amino]purin-9-yl]cyclohexyl]acetamide;methane is C.CC(=O)NC1CCC(n2c(Nc3ccccc3F)nc3cnc(NC4CCC(NS(C)(=O)=O)CC4)nc32)CC1.
What is the InChIKey of N-[4-[8-(2-fluoroanilino)-2-[[4-(methanesulfonamido)cyclohexyl]amino]purin-9-yl]cyclohexyl]acetamide;methane?
The InChIKey is NIIXRXBUBNATRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN8O3S.CH4/c1-16(36)29-17-11-13-20(14-12-17)35-24-23(32-26(35)31-22-6-4-3-5-21(22)27)15-28-25(33-24)30-18-7-9-19(10-8-18)34-39(2,37)38;/h3-6,15,17-20,34H,7-14H2,1-2H3,(H,29,36)(H,31,32)(H,28,30,33);1H4.
What are the key properties of N-[4-[8-(2-fluoroanilino)-2-[[4-(methanesulfonamido)cyclohexyl]amino]purin-9-yl]cyclohexyl]acetamide;methane?
N-[4-[8-(2-fluoroanilino)-2-[[4-(methanesulfonamido)cyclohexyl]amino]purin-9-yl]cyclohexyl]acetamide;methane has a molecular weight of 574.73 g/mol, XLogP of 4.24, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[8-(2-fluoroanilino)-2-[[4-(methanesulfonamido)cyclohexyl]amino]purin-9-yl]cyclohexyl]acetamide;methane is sourced from PubChem (CID 159789351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).