1-[2,6-difluoro-3-[[2-[[3-(2-hydroxypropan-2-yl)cyclopentyl]amino]-9-(oxan-4-yl)purin-8-yl]amino]phenyl]-2-[3-[[9-(oxan-4-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclopentyl]propan-2-ol

C48H57F5N12O4 — CID 123790601

IUPAC1-[2,6-difluoro-3-[[2-[[3-(2-hydroxypropan-2-yl)cyclopentyl]amino]-9-(oxan-4-yl)purin-8-yl]amino]phenyl]-2-[3-[[9-(oxan-4-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclopentyl]propan-2-ol
SMILESCC(C)(O)C1CCC(Nc2ncc3nc(Nc4ccc(F)c(CC(C)(O)C5CCC(Nc6ncc7nc(Nc8c(F)cc(F)cc8F)n(C8CCOCC8)c7n6)C5)c4F)n(C4CCOCC4)c3n2)C1
InChIInChI=1S/C48H57F5N12O4/c1-47(2,66)25-4-6-28(18-25)56-43-54-23-37-41(62-43)64(30-10-14-68-15-11-30)45(59-37)58-36-9-8-33(50)32(39(36)53)22-48(3,67)26-5-7-29(19-26)57-44-55-24-38-42(63-44)65(31-12-16-69-17-13-31)46(60-38)61-40-34(51)20-27(49)21-35(40)52/h8-9,20-21,23-26,28-31,66-67H,4-7,10-19,22H2,1-3H3,(H,58,59)(H,60,61)(H,54,56,62)(H,55,57,63)
InChIKeyRKGPCQGRHBVHEZ-UHFFFAOYSA-N
MW961.05 g/mol
LogP8.78
Rot. Bonds14

About 1-[2,6-difluoro-3-[[2-[[3-(2-hydroxypropan-2-yl)cyclopentyl]amino]-9-(oxan-4-yl)purin-8-yl]amino]phenyl]-2-[3-[[9-(oxan-4-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclopentyl]propan-2-ol

1-[2,6-difluoro-3-[[2-[[3-(2-hydroxypropan-2-yl)cyclopentyl]amino]-9-(oxan-4-yl)purin-8-yl]amino]phenyl]-2-[3-[[9-(oxan-4-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclopentyl]propan-2-ol (PubChem CID 123790601) has the molecular formula C48H57F5N12O4 and a molecular weight of 961.05 g/mol. Its IUPAC name is 1-[2,6-difluoro-3-[[2-[[3-(2-hydroxypropan-2-yl)cyclopentyl]amino]-9-(oxan-4-yl)purin-8-yl]amino]phenyl]-2-[3-[[9-(oxan-4-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclopentyl]propan-2-ol.

Molecular Properties

Compound Name1-[2,6-difluoro-3-[[2-[[3-(2-hydroxypropan-2-yl)cyclopentyl]amino]-9-(oxan-4-yl)purin-8-yl]amino]phenyl]-2-[3-[[9-(oxan-4-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclopentyl]propan-2-ol
PubChem CID123790601
Molecular FormulaC48H57F5N12O4
Molecular Weight961.05 g/mol
Exact Mass960.45
IUPAC Name1-[2,6-difluoro-3-[[2-[[3-(2-hydroxypropan-2-yl)cyclopentyl]amino]-9-(oxan-4-yl)purin-8-yl]amino]phenyl]-2-[3-[[9-(oxan-4-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclopentyl]propan-2-ol
SMILESCC(C)(O)C1CCC(Nc2ncc3nc(Nc4ccc(F)c(CC(C)(O)C5CCC(Nc6ncc7nc(Nc8c(F)cc(F)cc8F)n(C8CCOCC8)c7n6)C5)c4F)n(C4CCOCC4)c3n2)C1
InChIInChI=1S/C48H57F5N12O4/c1-47(2,66)25-4-6-28(18-25)56-43-54-23-37-41(62-43)64(30-10-14-68-15-11-30)45(59-37)58-36-9-8-33(50)32(39(36)53)22-48(3,67)26-5-7-29(19-26)57-44-55-24-38-42(63-44)65(31-12-16-69-17-13-31)46(60-38)61-40-34(51)20-27(49)21-35(40)52/h8-9,20-21,23-26,28-31,66-67H,4-7,10-19,22H2,1-3H3,(H,58,59)(H,60,61)(H,54,56,62)(H,55,57,63)
InChIKeyRKGPCQGRHBVHEZ-UHFFFAOYSA-N
XLogP8.78
TPSA194.24 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500961.05
LogP ≤ 58.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze 1-[2,6-difluoro-3-[[2-[[3-(2-hydroxypropan-2-yl)cyclopentyl]amino]-9-(oxan-4-yl)purin-8-yl]amino]phenyl]-2-[3-[[9-(oxan-4-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclopentyl]propan-2-ol with MolForge

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Related Compounds

2-[4-[[9-Cyclopentyl-8-(2,4-difluoroanilino)purin-2-yl]amino]cyclohexyl]propan-2-ol
CID 57394467
2-[4-[[8-(2,4-Difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]propan-2-ol
CID 57403185
US9725449, Example 352
CID 122694950
US9725449, Example 361
CID 122694953
2-[(1S,3R)-3-[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]cyclopentyl]propan-2-ol
CID 57401443
4-[[8-(2,4-difluoroanilino)-9-[(1R,3S)-3-(2-hydroxypropan-2-yl)cyclopentyl]purin-2-yl]amino]cyclohexan-1-ol
CID 11605498
4-[[8-(2,4-Difluoroanilino)-9-[4-(2-hydroxypropan-2-yl)cyclohexyl]purin-2-yl]amino]cyclohexan-1-ol
CID 57639277
4-[[8-(2,4-difluoroanilino)-9-[(3S)-3-(2-hydroxypropan-2-yl)cyclopentyl]purin-2-yl]amino]cyclohexan-1-ol
CID 57639280
4-[[9-[(3R)-3-(2-hydroxypropan-2-yl)cyclopentyl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
CID 57639315
4-[[8-(2,6-difluoroanilino)-9-[(3S)-3-(2-hydroxypropan-2-yl)cyclopentyl]purin-2-yl]amino]cyclohexan-1-ol
CID 57639383
2-[(3R)-3-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclopentyl]propan-2-ol
CID 57639390
2-[(1R,3S)-3-[[9-(oxan-4-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclopentyl]propan-2-ol
CID 57639416

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-difluoro-3-[[2-[[3-(2-hydroxypropan-2-yl)cyclopentyl]amino]-9-(oxan-4-yl)purin-8-yl]amino]phenyl]-2-[3-[[9-(oxan-4-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclopentyl]propan-2-ol?
The IUPAC name of 1-[2,6-difluoro-3-[[2-[[3-(2-hydroxypropan-2-yl)cyclopentyl]amino]-9-(oxan-4-yl)purin-8-yl]amino]phenyl]-2-[3-[[9-(oxan-4-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclopentyl]propan-2-ol (CID 123790601) is 1-[2,6-difluoro-3-[[2-[[3-(2-hydroxypropan-2-yl)cyclopentyl]amino]-9-(oxan-4-yl)purin-8-yl]amino]phenyl]-2-[3-[[9-(oxan-4-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclopentyl]propan-2-ol.
What is the SMILES notation for 1-[2,6-difluoro-3-[[2-[[3-(2-hydroxypropan-2-yl)cyclopentyl]amino]-9-(oxan-4-yl)purin-8-yl]amino]phenyl]-2-[3-[[9-(oxan-4-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclopentyl]propan-2-ol?
The canonical SMILES for 1-[2,6-difluoro-3-[[2-[[3-(2-hydroxypropan-2-yl)cyclopentyl]amino]-9-(oxan-4-yl)purin-8-yl]amino]phenyl]-2-[3-[[9-(oxan-4-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclopentyl]propan-2-ol is CC(C)(O)C1CCC(Nc2ncc3nc(Nc4ccc(F)c(CC(C)(O)C5CCC(Nc6ncc7nc(Nc8c(F)cc(F)cc8F)n(C8CCOCC8)c7n6)C5)c4F)n(C4CCOCC4)c3n2)C1.
What is the InChIKey of 1-[2,6-difluoro-3-[[2-[[3-(2-hydroxypropan-2-yl)cyclopentyl]amino]-9-(oxan-4-yl)purin-8-yl]amino]phenyl]-2-[3-[[9-(oxan-4-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclopentyl]propan-2-ol?
The InChIKey is RKGPCQGRHBVHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57F5N12O4/c1-47(2,66)25-4-6-28(18-25)56-43-54-23-37-41(62-43)64(30-10-14-68-15-11-30)45(59-37)58-36-9-8-33(50)32(39(36)53)22-48(3,67)26-5-7-29(19-26)57-44-55-24-38-42(63-44)65(31-12-16-69-17-13-31)46(60-38)61-40-34(51)20-27(49)21-35(40)52/h8-9,20-21,23-26,28-31,66-67H,4-7,10-19,22H2,1-3H3,(H,58,59)(H,60,61)(H,54,56,62)(H,55,57,63).
What are the key properties of 1-[2,6-difluoro-3-[[2-[[3-(2-hydroxypropan-2-yl)cyclopentyl]amino]-9-(oxan-4-yl)purin-8-yl]amino]phenyl]-2-[3-[[9-(oxan-4-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclopentyl]propan-2-ol?
1-[2,6-difluoro-3-[[2-[[3-(2-hydroxypropan-2-yl)cyclopentyl]amino]-9-(oxan-4-yl)purin-8-yl]amino]phenyl]-2-[3-[[9-(oxan-4-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclopentyl]propan-2-ol has a molecular weight of 961.05 g/mol, XLogP of 8.78, 14 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-difluoro-3-[[2-[[3-(2-hydroxypropan-2-yl)cyclopentyl]amino]-9-(oxan-4-yl)purin-8-yl]amino]phenyl]-2-[3-[[9-(oxan-4-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclopentyl]propan-2-ol is sourced from PubChem (CID 123790601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).