4-[8-(2,6-difluoroanilino)-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide

C23H26F3N7O2 — CID 121254181

IUPAC4-[8-(2,6-difluoroanilino)-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(n2c(Nc3c(F)cccc3F)nc3cnc(N[C@H]4CCOC[C@H]4F)nc32)CC1
InChIInChI=1S/C23H26F3N7O2/c24-14-2-1-3-15(25)19(14)31-23-30-18-10-28-22(29-17-8-9-35-11-16(17)26)32-21(18)33(23)13-6-4-12(5-7-13)20(27)34/h1-3,10,12-13,16-17H,4-9,11H2,(H2,27,34)(H,30,31)(H,28,29,32)/t12?,13?,16-,17+/m1/s1
InChIKeyVWLRGKAVUCXATF-YCUKKYJWSA-N
MW489.50 g/mol
LogP3.60
Rot. Bonds6

About 4-[8-(2,6-difluoroanilino)-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide

4-[8-(2,6-difluoroanilino)-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121254181) has the molecular formula C23H26F3N7O2 and a molecular weight of 489.50 g/mol. Its IUPAC name is 4-[8-(2,6-difluoroanilino)-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[8-(2,6-difluoroanilino)-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
PubChem CID121254181
Molecular FormulaC23H26F3N7O2
Molecular Weight489.50 g/mol
Exact Mass489.21
IUPAC Name4-[8-(2,6-difluoroanilino)-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(n2c(Nc3c(F)cccc3F)nc3cnc(N[C@H]4CCOC[C@H]4F)nc32)CC1
InChIInChI=1S/C23H26F3N7O2/c24-14-2-1-3-15(25)19(14)31-23-30-18-10-28-22(29-17-8-9-35-11-16(17)26)32-21(18)33(23)13-6-4-12(5-7-13)20(27)34/h1-3,10,12-13,16-17H,4-9,11H2,(H2,27,34)(H,30,31)(H,28,29,32)/t12?,13?,16-,17+/m1/s1
InChIKeyVWLRGKAVUCXATF-YCUKKYJWSA-N
XLogP3.60
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[2-[[(3R)-3-methyloxan-4-yl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121261120
4-[8-(2,3-difluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121254300
4-[8-(2,4-difluoroanilino)-2-[[(3R)-3-methyloxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121260987
4-[2-(oxepan-4-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253376
4-[8-(4-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121254567
4-[8-(2,6-difluoroanilino)-2-[[(1R,3R)-3-hydroxy-4,4-dimethylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121254212
4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(3S)-oxan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121254468
4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(3R)-oxan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121252874
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
4-[2-[[(1S,2S)-2-hydroxycyclopentyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253246
4-[8-(2-chloro-4,6-difluoroanilino)-2-[(4-hydroxyoxolan-3-yl)amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121253923

Frequently Asked Questions

What is the IUPAC name of 4-[8-(2,6-difluoroanilino)-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[8-(2,6-difluoroanilino)-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide (CID 121254181) is 4-[8-(2,6-difluoroanilino)-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[8-(2,6-difluoroanilino)-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[8-(2,6-difluoroanilino)-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide is NC(=O)C1CCC(n2c(Nc3c(F)cccc3F)nc3cnc(N[C@H]4CCOC[C@H]4F)nc32)CC1.
What is the InChIKey of 4-[8-(2,6-difluoroanilino)-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide?
The InChIKey is VWLRGKAVUCXATF-YCUKKYJWSA-N. The full InChI is InChI=1S/C23H26F3N7O2/c24-14-2-1-3-15(25)19(14)31-23-30-18-10-28-22(29-17-8-9-35-11-16(17)26)32-21(18)33(23)13-6-4-12(5-7-13)20(27)34/h1-3,10,12-13,16-17H,4-9,11H2,(H2,27,34)(H,30,31)(H,28,29,32)/t12?,13?,16-,17+/m1/s1.
What are the key properties of 4-[8-(2,6-difluoroanilino)-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide?
4-[8-(2,6-difluoroanilino)-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 489.50 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(2,6-difluoroanilino)-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121254181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).