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4-[2-[[(1S,2S)-2-hydroxycyclopentyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide

C23H26F3N7O2 — CID 121253246

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[2-[[(1S,2S)-2-hydroxycyclopentyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(n2c(Nc3c(F)cc(F)cc3F)nc3cnc(N[C@H]4CCC[C@@H]4O)nc32)CC1
InChIInChI=1S/C23H26F3N7O2/c24-12-8-14(25)19(15(26)9-12)31-23-30-17-10-28-22(29-16-2-1-3-18(16)34)32-21(17)33(23)13-6-4-11(5-7-13)20(27)35/h8-11,13,16,18,34H,1-7H2,(H2,27,35)(H,30,31)(H,28,29,32)/t11?,13?,16-,18-/m0/s1
InChIKeyQXVOKCJUDKTHED-IOVQXKNJSA-N
MW489.50 g/mol
LogP3.53
Rot. Bonds6

About 4-[2-[[(1S,2S)-2-hydroxycyclopentyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide

4-[2-[[(1S,2S)-2-hydroxycyclopentyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121253246) has the molecular formula C23H26F3N7O2 and a molecular weight of 489.50 g/mol. Its IUPAC name is 4-[2-[[(1S,2S)-2-hydroxycyclopentyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[2-[[(1S,2S)-2-hydroxycyclopentyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
PubChem CID121253246
Molecular FormulaC23H26F3N7O2
Molecular Weight489.50 g/mol
Exact Mass489.21
IUPAC Name4-[2-[[(1S,2S)-2-hydroxycyclopentyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(n2c(Nc3c(F)cc(F)cc3F)nc3cnc(N[C@H]4CCC[C@@H]4O)nc32)CC1
InChIInChI=1S/C23H26F3N7O2/c24-12-8-14(25)19(15(26)9-12)31-23-30-17-10-28-22(29-16-2-1-3-18(16)34)32-21(17)33(23)13-6-4-11(5-7-13)20(27)35/h8-11,13,16,18,34H,1-7H2,(H2,27,35)(H,30,31)(H,28,29,32)/t11?,13?,16-,18-/m0/s1
InChIKeyQXVOKCJUDKTHED-IOVQXKNJSA-N
XLogP3.53
TPSA130.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(1S,2S)-2-hydroxycyclopentyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[2-[[(1S,2S)-2-hydroxycyclopentyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide (CID 121253246) is 4-[2-[[(1S,2S)-2-hydroxycyclopentyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[2-[[(1S,2S)-2-hydroxycyclopentyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[2-[[(1S,2S)-2-hydroxycyclopentyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide is NC(=O)C1CCC(n2c(Nc3c(F)cc(F)cc3F)nc3cnc(N[C@H]4CCC[C@@H]4O)nc32)CC1.
What is the InChIKey of 4-[2-[[(1S,2S)-2-hydroxycyclopentyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide?
The InChIKey is QXVOKCJUDKTHED-IOVQXKNJSA-N. The full InChI is InChI=1S/C23H26F3N7O2/c24-12-8-14(25)19(15(26)9-12)31-23-30-17-10-28-22(29-16-2-1-3-18(16)34)32-21(17)33(23)13-6-4-11(5-7-13)20(27)35/h8-11,13,16,18,34H,1-7H2,(H2,27,35)(H,30,31)(H,28,29,32)/t11?,13?,16-,18-/m0/s1.
What are the key properties of 4-[2-[[(1S,2S)-2-hydroxycyclopentyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide?
4-[2-[[(1S,2S)-2-hydroxycyclopentyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 489.50 g/mol, XLogP of 3.53, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(1S,2S)-2-hydroxycyclopentyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121253246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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