[4-[2-amino-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]-pyrrolidin-1-ylmethanone

C22H24F3N7O — CID 143262342

IUPAC[4-[2-amino-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]-pyrrolidin-1-ylmethanone
SMILESNc1ncc2nc(Nc3c(F)cc(F)cc3F)n(C3CCC(C(=O)N4CCCC4)CC3)c2n1
InChIInChI=1S/C22H24F3N7O/c23-13-9-15(24)18(16(25)10-13)29-22-28-17-11-27-21(26)30-19(17)32(22)14-5-3-12(4-6-14)20(33)31-7-1-2-8-31/h9-12,14H,1-8H2,(H,28,29)(H2,26,27,30)
InChIKeyLZKDARSZKHJCKQ-UHFFFAOYSA-N
MW459.48 g/mol
LogP3.92
Rot. Bonds4

About [4-[2-amino-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]-pyrrolidin-1-ylmethanone

[4-[2-amino-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]-pyrrolidin-1-ylmethanone (PubChem CID 143262342) has the molecular formula C22H24F3N7O and a molecular weight of 459.48 g/mol. Its IUPAC name is [4-[2-amino-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[2-amino-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]-pyrrolidin-1-ylmethanone
PubChem CID143262342
Molecular FormulaC22H24F3N7O
Molecular Weight459.48 g/mol
Exact Mass459.20
IUPAC Name[4-[2-amino-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]-pyrrolidin-1-ylmethanone
SMILESNc1ncc2nc(Nc3c(F)cc(F)cc3F)n(C3CCC(C(=O)N4CCCC4)CC3)c2n1
InChIInChI=1S/C22H24F3N7O/c23-13-9-15(24)18(16(25)10-13)29-22-28-17-11-27-21(26)30-19(17)32(22)14-5-3-12(4-6-14)20(33)31-7-1-2-8-31/h9-12,14H,1-8H2,(H,28,29)(H2,26,27,30)
InChIKeyLZKDARSZKHJCKQ-UHFFFAOYSA-N
XLogP3.92
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[2-amino-8-(2,4-difluoroanilino)purin-9-yl]cyclohexyl]-(4-ethylpiperazin-1-yl)methanone
CID 70966026
4-[2-[[(1S,2S)-2-hydroxycyclopentyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253246
4-[2-(oxepan-4-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253376
4-[2-[[(3S)-3-hydroxycyclohexyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121261091
morpholin-4-yl-[4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]methanone
CID 70331048
[(3R)-3-hydroxypyrrolidin-1-yl]-[4-[2-(oxolan-3-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone;methane
CID 159821022
[4-[8-(2,4-difluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-pyrrolidin-1-ylmethanone
CID 146784670
4-[2-[[(2S,4S)-2-fluorooxan-4-yl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 140709283
4-[8-(4-chloro-2,6-difluoroanilino)-2-(oxepan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253491
2-cyclopropyl-1-[4-[2-(2-methylpropyl)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]ethanone
CID 158633382
[4-[2-[(4-aminocyclohexyl)methyl]-8-(2,4-difluoroanilino)purin-9-yl]cyclohexyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 147494734
4-[2-[[(3R)-3-hydroxy-4,4-dimethylcyclohexyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121261058

Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[2-amino-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]-pyrrolidin-1-ylmethanone (CID 143262342) is [4-[2-amino-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[2-amino-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[2-amino-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]-pyrrolidin-1-ylmethanone is Nc1ncc2nc(Nc3c(F)cc(F)cc3F)n(C3CCC(C(=O)N4CCCC4)CC3)c2n1.
What is the InChIKey of [4-[2-amino-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]-pyrrolidin-1-ylmethanone?
The InChIKey is LZKDARSZKHJCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7O/c23-13-9-15(24)18(16(25)10-13)29-22-28-17-11-27-21(26)30-19(17)32(22)14-5-3-12(4-6-14)20(33)31-7-1-2-8-31/h9-12,14H,1-8H2,(H,28,29)(H2,26,27,30).
What are the key properties of [4-[2-amino-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]-pyrrolidin-1-ylmethanone?
[4-[2-amino-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]-pyrrolidin-1-ylmethanone has a molecular weight of 459.48 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 143262342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).