4-[[8-[3-[4-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]-1-methylcyclohexyl]oxy-2,4-difluoroanilino]-9-(oxan-4-yl)purin-2-yl]amino]-1-methylcyclohexan-1-ol

C46H54F4N12O4 — CID 123627293

IUPAC4-[[8-[3-[4-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]-1-methylcyclohexyl]oxy-2,4-difluoroanilino]-9-(oxan-4-yl)purin-2-yl]amino]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(Nc2ncc3nc(Nc4ccc(F)c(OC5(C)CCC(Nc6ncc7nc(Nc8c(F)cccc8F)n(C8CCOCC8)c7n6)CC5)c4F)n(C4CCOCC4)c3n2)CC1
InChIInChI=1S/C46H54F4N12O4/c1-45(63)16-8-26(9-17-45)53-41-51-24-34-39(59-41)61(28-12-20-64-21-13-28)43(56-34)55-33-7-6-32(49)38(36(33)50)66-46(2)18-10-27(11-19-46)54-42-52-25-35-40(60-42)62(29-14-22-65-23-15-29)44(57-35)58-37-30(47)4-3-5-31(37)48/h3-7,24-29,63H,8-23H2,1-2H3,(H,55,56)(H,57,58)(H,51,53,59)(H,52,54,60)
InChIKeyXXYLQAHQUOYIRW-UHFFFAOYSA-N
MW915.01 g/mol
LogP9.01
Rot. Bonds12

About 4-[[8-[3-[4-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]-1-methylcyclohexyl]oxy-2,4-difluoroanilino]-9-(oxan-4-yl)purin-2-yl]amino]-1-methylcyclohexan-1-ol

4-[[8-[3-[4-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]-1-methylcyclohexyl]oxy-2,4-difluoroanilino]-9-(oxan-4-yl)purin-2-yl]amino]-1-methylcyclohexan-1-ol (PubChem CID 123627293) has the molecular formula C46H54F4N12O4 and a molecular weight of 915.01 g/mol. Its IUPAC name is 4-[[8-[3-[4-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]-1-methylcyclohexyl]oxy-2,4-difluoroanilino]-9-(oxan-4-yl)purin-2-yl]amino]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[[8-[3-[4-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]-1-methylcyclohexyl]oxy-2,4-difluoroanilino]-9-(oxan-4-yl)purin-2-yl]amino]-1-methylcyclohexan-1-ol
PubChem CID123627293
Molecular FormulaC46H54F4N12O4
Molecular Weight915.01 g/mol
Exact Mass914.43
IUPAC Name4-[[8-[3-[4-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]-1-methylcyclohexyl]oxy-2,4-difluoroanilino]-9-(oxan-4-yl)purin-2-yl]amino]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(Nc2ncc3nc(Nc4ccc(F)c(OC5(C)CCC(Nc6ncc7nc(Nc8c(F)cccc8F)n(C8CCOCC8)c7n6)CC5)c4F)n(C4CCOCC4)c3n2)CC1
InChIInChI=1S/C46H54F4N12O4/c1-45(63)16-8-26(9-17-45)53-41-51-24-34-39(59-41)61(28-12-20-64-21-13-28)43(56-34)55-33-7-6-32(49)38(36(33)50)66-46(2)18-10-27(11-19-46)54-42-52-25-35-40(60-42)62(29-14-22-65-23-15-29)44(57-35)58-37-30(47)4-3-5-31(37)48/h3-7,24-29,63H,8-23H2,1-2H3,(H,55,56)(H,57,58)(H,51,53,59)(H,52,54,60)
InChIKeyXXYLQAHQUOYIRW-UHFFFAOYSA-N
XLogP9.01
TPSA183.24 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.01
LogP ≤ 59.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze 4-[[8-[3-[4-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]-1-methylcyclohexyl]oxy-2,4-difluoroanilino]-9-(oxan-4-yl)purin-2-yl]amino]-1-methylcyclohexan-1-ol with MolForge

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Related Compounds

2,6-Difluoro-4-[[9-(3-phenoxyphenyl)purin-2-yl]amino]phenol
CID 164608944
2,6-Difluoro-4-[[9-(3-phenylmethoxyphenyl)purin-2-yl]amino]phenol
CID 164619437
2,6-Difluoro-4-[[9-(4-phenylmethoxyphenyl)purin-2-yl]amino]phenol
CID 164629223
N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-2-[2-[(2S)-piperidin-2-yl]ethoxy]-9-propan-2-ylpurin-6-amine
CID 166630552
US10703755, Example 437
CID 138701047
US10703755, Example 433
CID 138701101
5-[(2S,4S)-2-(difluoromethyl)piperidin-4-yl]oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)quinazolin-4-amine
CID 146251045
N-[7-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-pyridinyl]methoxy]-2-methylquinolin-4-yl]-N'-methyl-N'-(4-phenylbutyl)ethane-1,2-diamine
CID 156304099
N-[7-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-pyridinyl]methoxy]-2-methylquinolin-4-yl]-N'-methyl-N'-(3-phenylpropyl)ethane-1,2-diamine
CID 156304132
US11834453, Example 215
CID 166927771
US11834453, Example 168
CID 166928148
US11834453, Example 170
CID 167318552

Frequently Asked Questions

What is the IUPAC name of 4-[[8-[3-[4-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]-1-methylcyclohexyl]oxy-2,4-difluoroanilino]-9-(oxan-4-yl)purin-2-yl]amino]-1-methylcyclohexan-1-ol?
The IUPAC name of 4-[[8-[3-[4-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]-1-methylcyclohexyl]oxy-2,4-difluoroanilino]-9-(oxan-4-yl)purin-2-yl]amino]-1-methylcyclohexan-1-ol (CID 123627293) is 4-[[8-[3-[4-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]-1-methylcyclohexyl]oxy-2,4-difluoroanilino]-9-(oxan-4-yl)purin-2-yl]amino]-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[[8-[3-[4-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]-1-methylcyclohexyl]oxy-2,4-difluoroanilino]-9-(oxan-4-yl)purin-2-yl]amino]-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-[[8-[3-[4-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]-1-methylcyclohexyl]oxy-2,4-difluoroanilino]-9-(oxan-4-yl)purin-2-yl]amino]-1-methylcyclohexan-1-ol is CC1(O)CCC(Nc2ncc3nc(Nc4ccc(F)c(OC5(C)CCC(Nc6ncc7nc(Nc8c(F)cccc8F)n(C8CCOCC8)c7n6)CC5)c4F)n(C4CCOCC4)c3n2)CC1.
What is the InChIKey of 4-[[8-[3-[4-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]-1-methylcyclohexyl]oxy-2,4-difluoroanilino]-9-(oxan-4-yl)purin-2-yl]amino]-1-methylcyclohexan-1-ol?
The InChIKey is XXYLQAHQUOYIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54F4N12O4/c1-45(63)16-8-26(9-17-45)53-41-51-24-34-39(59-41)61(28-12-20-64-21-13-28)43(56-34)55-33-7-6-32(49)38(36(33)50)66-46(2)18-10-27(11-19-46)54-42-52-25-35-40(60-42)62(29-14-22-65-23-15-29)44(57-35)58-37-30(47)4-3-5-31(37)48/h3-7,24-29,63H,8-23H2,1-2H3,(H,55,56)(H,57,58)(H,51,53,59)(H,52,54,60).
What are the key properties of 4-[[8-[3-[4-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]-1-methylcyclohexyl]oxy-2,4-difluoroanilino]-9-(oxan-4-yl)purin-2-yl]amino]-1-methylcyclohexan-1-ol?
4-[[8-[3-[4-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]-1-methylcyclohexyl]oxy-2,4-difluoroanilino]-9-(oxan-4-yl)purin-2-yl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 915.01 g/mol, XLogP of 9.01, 12 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-[3-[4-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]-1-methylcyclohexyl]oxy-2,4-difluoroanilino]-9-(oxan-4-yl)purin-2-yl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 123627293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).