4-[8-(4-chloro-2-fluoroanilino)-2-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide

C22H25ClFN7O3 — CID 121261021

IUPAC4-[8-(4-chloro-2-fluoroanilino)-2-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(n2c(Nc3ccc(Cl)cc3F)nc3cnc(N[C@H]4COC[C@@H]4O)nc32)CC1
InChIInChI=1S/C22H25ClFN7O3/c23-12-3-6-15(14(24)7-12)28-22-29-16-8-26-21(27-17-9-34-10-18(17)32)30-20(16)31(22)13-4-1-11(2-5-13)19(25)33/h3,6-8,11,13,17-18,32H,1-2,4-5,9-10H2,(H2,25,33)(H,28,29)(H,26,27,30)/t11?,13?,17-,18-/m0/s1
InChIKeyLIQYUWJISDLMKE-LRZWGVSWSA-N
MW489.94 g/mol
LogP2.75
Rot. Bonds6

About 4-[8-(4-chloro-2-fluoroanilino)-2-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide

4-[8-(4-chloro-2-fluoroanilino)-2-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121261021) has the molecular formula C22H25ClFN7O3 and a molecular weight of 489.94 g/mol. Its IUPAC name is 4-[8-(4-chloro-2-fluoroanilino)-2-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[8-(4-chloro-2-fluoroanilino)-2-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
PubChem CID121261021
Molecular FormulaC22H25ClFN7O3
Molecular Weight489.94 g/mol
Exact Mass489.17
IUPAC Name4-[8-(4-chloro-2-fluoroanilino)-2-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(n2c(Nc3ccc(Cl)cc3F)nc3cnc(N[C@H]4COC[C@@H]4O)nc32)CC1
InChIInChI=1S/C22H25ClFN7O3/c23-12-3-6-15(14(24)7-12)28-22-29-16-8-26-21(27-17-9-34-10-18(17)32)30-20(16)31(22)13-4-1-11(2-5-13)19(25)33/h3,6-8,11,13,17-18,32H,1-2,4-5,9-10H2,(H2,25,33)(H,28,29)(H,26,27,30)/t11?,13?,17-,18-/m0/s1
InChIKeyLIQYUWJISDLMKE-LRZWGVSWSA-N
XLogP2.75
TPSA140.21 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.94
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

4-[8-(4-chloro-2,3-difluoroanilino)-2-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121253394
4-[2-[(4-hydroxyoxolan-3-yl)amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253256
4-[8-(2-chloro-4,6-difluoroanilino)-2-[(4-hydroxyoxolan-3-yl)amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121253923
4-[8-(2,4-difluoroanilino)-2-[[(3R)-3-methyloxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121260987
4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(3R)-oxan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121252874
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-(oxepan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253491
4-[8-(5-chloro-2-fluoro-4-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253809
4-[8-(4-chloro-2,3-difluoroanilino)-2-[[(1S,3R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121254357
4-[2-[[(3R)-3-methyloxan-4-yl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121261120
4-[8-(2,6-difluoroanilino)-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121254181
4-[2-(oxan-4-ylamino)-8-(2,4,5-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121254227

Frequently Asked Questions

What is the IUPAC name of 4-[8-(4-chloro-2-fluoroanilino)-2-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[8-(4-chloro-2-fluoroanilino)-2-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide (CID 121261021) is 4-[8-(4-chloro-2-fluoroanilino)-2-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[8-(4-chloro-2-fluoroanilino)-2-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[8-(4-chloro-2-fluoroanilino)-2-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide is NC(=O)C1CCC(n2c(Nc3ccc(Cl)cc3F)nc3cnc(N[C@H]4COC[C@@H]4O)nc32)CC1.
What is the InChIKey of 4-[8-(4-chloro-2-fluoroanilino)-2-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide?
The InChIKey is LIQYUWJISDLMKE-LRZWGVSWSA-N. The full InChI is InChI=1S/C22H25ClFN7O3/c23-12-3-6-15(14(24)7-12)28-22-29-16-8-26-21(27-17-9-34-10-18(17)32)30-20(16)31(22)13-4-1-11(2-5-13)19(25)33/h3,6-8,11,13,17-18,32H,1-2,4-5,9-10H2,(H2,25,33)(H,28,29)(H,26,27,30)/t11?,13?,17-,18-/m0/s1.
What are the key properties of 4-[8-(4-chloro-2-fluoroanilino)-2-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide?
4-[8-(4-chloro-2-fluoroanilino)-2-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 489.94 g/mol, XLogP of 2.75, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(4-chloro-2-fluoroanilino)-2-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121261021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).