3-[8-[5-[2-[[9-cyclopentyl-8-(2,5-difluoroanilino)purin-2-yl]amino]-5-methoxyphenyl]-2-fluoroanilino]-2-(4-methoxyanilino)purin-9-yl]propan-1-ol

C44H41F3N12O3 — CID 123431786

IUPAC3-[8-[5-[2-[[9-cyclopentyl-8-(2,5-difluoroanilino)purin-2-yl]amino]-5-methoxyphenyl]-2-fluoroanilino]-2-(4-methoxyanilino)purin-9-yl]propan-1-ol
SMILESCOc1ccc(Nc2ncc3nc(Nc4cc(-c5cc(OC)ccc5Nc5ncc6nc(Nc7cc(F)ccc7F)n(C7CCCC7)c6n5)ccc4F)n(CCCO)c3n2)cc1
InChIInChI=1S/C44H41F3N12O3/c1-61-29-12-10-27(11-13-29)50-41-48-23-37-39(56-41)58(18-5-19-60)43(54-37)52-35-20-25(8-15-32(35)46)31-22-30(62-2)14-17-34(31)51-42-49-24-38-40(57-42)59(28-6-3-4-7-28)44(55-38)53-36-21-26(45)9-16-33(36)47/h8-17,20-24,28,60H,3-7,18-19H2,1-2H3,(H,52,54)(H,53,55)(H,48,50,56)(H,49,51,57)
InChIKeyYTIZYUGLLYUXBW-UHFFFAOYSA-N
MW842.89 g/mol
LogP9.54
Rot. Bonds15

About 3-[8-[5-[2-[[9-cyclopentyl-8-(2,5-difluoroanilino)purin-2-yl]amino]-5-methoxyphenyl]-2-fluoroanilino]-2-(4-methoxyanilino)purin-9-yl]propan-1-ol

3-[8-[5-[2-[[9-cyclopentyl-8-(2,5-difluoroanilino)purin-2-yl]amino]-5-methoxyphenyl]-2-fluoroanilino]-2-(4-methoxyanilino)purin-9-yl]propan-1-ol (PubChem CID 123431786) has the molecular formula C44H41F3N12O3 and a molecular weight of 842.89 g/mol. Its IUPAC name is 3-[8-[5-[2-[[9-cyclopentyl-8-(2,5-difluoroanilino)purin-2-yl]amino]-5-methoxyphenyl]-2-fluoroanilino]-2-(4-methoxyanilino)purin-9-yl]propan-1-ol.

Molecular Properties

Compound Name3-[8-[5-[2-[[9-cyclopentyl-8-(2,5-difluoroanilino)purin-2-yl]amino]-5-methoxyphenyl]-2-fluoroanilino]-2-(4-methoxyanilino)purin-9-yl]propan-1-ol
PubChem CID123431786
Molecular FormulaC44H41F3N12O3
Molecular Weight842.89 g/mol
Exact Mass842.34
IUPAC Name3-[8-[5-[2-[[9-cyclopentyl-8-(2,5-difluoroanilino)purin-2-yl]amino]-5-methoxyphenyl]-2-fluoroanilino]-2-(4-methoxyanilino)purin-9-yl]propan-1-ol
SMILESCOc1ccc(Nc2ncc3nc(Nc4cc(-c5cc(OC)ccc5Nc5ncc6nc(Nc7cc(F)ccc7F)n(C7CCCC7)c6n5)ccc4F)n(CCCO)c3n2)cc1
InChIInChI=1S/C44H41F3N12O3/c1-61-29-12-10-27(11-13-29)50-41-48-23-37-39(56-41)58(18-5-19-60)43(54-37)52-35-20-25(8-15-32(35)46)31-22-30(62-2)14-17-34(31)51-42-49-24-38-40(57-42)59(28-6-3-4-7-28)44(55-38)53-36-21-26(45)9-16-33(36)47/h8-17,20-24,28,60H,3-7,18-19H2,1-2H3,(H,52,54)(H,53,55)(H,48,50,56)(H,49,51,57)
InChIKeyYTIZYUGLLYUXBW-UHFFFAOYSA-N
XLogP9.54
TPSA174.01 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.89
LogP ≤ 59.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze 3-[8-[5-[2-[[9-cyclopentyl-8-(2,5-difluoroanilino)purin-2-yl]amino]-5-methoxyphenyl]-2-fluoroanilino]-2-(4-methoxyanilino)purin-9-yl]propan-1-ol 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

N-(5-tert-butyl-2-methylphenyl)-2-[4-(3-fluoro-4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-7-methylpurin-6-amine
CID 44814465
4-[8-(2-Fluoroanilino)-2-(4-methoxyanilino)purin-9-yl]cyclohexan-1-ol
CID 57394043
N2-(4-amino-cyclohexyl)-9-cyclopentyl-N6-[6-(2-methoxy-phenyl)-pyridin-3-ylmethyl]-9H-purine-2,6-diamine
CID 73349047
2,6-Difluoro-4-[[9-(4-phenylmethoxyphenyl)purin-2-yl]amino]phenol
CID 164629223
3-[8-Amino-1-(8-fluoro-4-methoxy-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutan-1-ol
CID 71763139
3-[8-Amino-1-(8-fluoro-4-phenoxy-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutan-1-ol
CID 71763142
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[6-(2-methoxyphenyl)-3-pyridinyl]purine-2,6-diamine
CID 155545834
US11420970, Example 162
CID 156067092
US11420970, Example 166
CID 156069895
US11420970, Example 167
CID 156069949
US11420970, Example 173
CID 156070077
US11420970, Example 127
CID 156073168

Frequently Asked Questions

What is the IUPAC name of 3-[8-[5-[2-[[9-cyclopentyl-8-(2,5-difluoroanilino)purin-2-yl]amino]-5-methoxyphenyl]-2-fluoroanilino]-2-(4-methoxyanilino)purin-9-yl]propan-1-ol?
The IUPAC name of 3-[8-[5-[2-[[9-cyclopentyl-8-(2,5-difluoroanilino)purin-2-yl]amino]-5-methoxyphenyl]-2-fluoroanilino]-2-(4-methoxyanilino)purin-9-yl]propan-1-ol (CID 123431786) is 3-[8-[5-[2-[[9-cyclopentyl-8-(2,5-difluoroanilino)purin-2-yl]amino]-5-methoxyphenyl]-2-fluoroanilino]-2-(4-methoxyanilino)purin-9-yl]propan-1-ol.
What is the SMILES notation for 3-[8-[5-[2-[[9-cyclopentyl-8-(2,5-difluoroanilino)purin-2-yl]amino]-5-methoxyphenyl]-2-fluoroanilino]-2-(4-methoxyanilino)purin-9-yl]propan-1-ol?
The canonical SMILES for 3-[8-[5-[2-[[9-cyclopentyl-8-(2,5-difluoroanilino)purin-2-yl]amino]-5-methoxyphenyl]-2-fluoroanilino]-2-(4-methoxyanilino)purin-9-yl]propan-1-ol is COc1ccc(Nc2ncc3nc(Nc4cc(-c5cc(OC)ccc5Nc5ncc6nc(Nc7cc(F)ccc7F)n(C7CCCC7)c6n5)ccc4F)n(CCCO)c3n2)cc1.
What is the InChIKey of 3-[8-[5-[2-[[9-cyclopentyl-8-(2,5-difluoroanilino)purin-2-yl]amino]-5-methoxyphenyl]-2-fluoroanilino]-2-(4-methoxyanilino)purin-9-yl]propan-1-ol?
The InChIKey is YTIZYUGLLYUXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H41F3N12O3/c1-61-29-12-10-27(11-13-29)50-41-48-23-37-39(56-41)58(18-5-19-60)43(54-37)52-35-20-25(8-15-32(35)46)31-22-30(62-2)14-17-34(31)51-42-49-24-38-40(57-42)59(28-6-3-4-7-28)44(55-38)53-36-21-26(45)9-16-33(36)47/h8-17,20-24,28,60H,3-7,18-19H2,1-2H3,(H,52,54)(H,53,55)(H,48,50,56)(H,49,51,57).
What are the key properties of 3-[8-[5-[2-[[9-cyclopentyl-8-(2,5-difluoroanilino)purin-2-yl]amino]-5-methoxyphenyl]-2-fluoroanilino]-2-(4-methoxyanilino)purin-9-yl]propan-1-ol?
3-[8-[5-[2-[[9-cyclopentyl-8-(2,5-difluoroanilino)purin-2-yl]amino]-5-methoxyphenyl]-2-fluoroanilino]-2-(4-methoxyanilino)purin-9-yl]propan-1-ol has a molecular weight of 842.89 g/mol, XLogP of 9.54, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[5-[2-[[9-cyclopentyl-8-(2,5-difluoroanilino)purin-2-yl]amino]-5-methoxyphenyl]-2-fluoroanilino]-2-(4-methoxyanilino)purin-9-yl]propan-1-ol is sourced from PubChem (CID 123431786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).