4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-(1-hydroxypropan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide

C22H24ClFN8O2 — CID 121253789

IUPAC4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-(1-hydroxypropan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide
SMILESCC(CO)Nc1ncc2nc(Nc3c(F)cc(C#N)cc3Cl)n(C3CCC(C(N)=O)CC3)c2n1
InChIInChI=1S/C22H24ClFN8O2/c1-11(10-33)28-21-27-9-17-20(31-21)32(14-4-2-13(3-5-14)19(26)34)22(29-17)30-18-15(23)6-12(8-25)7-16(18)24/h6-7,9,11,13-14,33H,2-5,10H2,1H3,(H2,26,34)(H,29,30)(H,27,28,31)
InChIKeyRPDUZTDVLHUSQJ-UHFFFAOYSA-N
MW486.94 g/mol
LogP3.24
Rot. Bonds7

About 4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-(1-hydroxypropan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide

4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-(1-hydroxypropan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121253789) has the molecular formula C22H24ClFN8O2 and a molecular weight of 486.94 g/mol. Its IUPAC name is 4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-(1-hydroxypropan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-(1-hydroxypropan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide
PubChem CID121253789
Molecular FormulaC22H24ClFN8O2
Molecular Weight486.94 g/mol
Exact Mass486.17
IUPAC Name4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-(1-hydroxypropan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide
SMILESCC(CO)Nc1ncc2nc(Nc3c(F)cc(C#N)cc3Cl)n(C3CCC(C(N)=O)CC3)c2n1
InChIInChI=1S/C22H24ClFN8O2/c1-11(10-33)28-21-27-9-17-20(31-21)32(14-4-2-13(3-5-14)19(26)34)22(29-17)30-18-15(23)6-12(8-25)7-16(18)24/h6-7,9,11,13-14,33H,2-5,10H2,1H3,(H2,26,34)(H,29,30)(H,27,28,31)
InChIKeyRPDUZTDVLHUSQJ-UHFFFAOYSA-N
XLogP3.24
TPSA154.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.94
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-(1-hydroxypropan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-(1-hydroxypropan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide (CID 121253789) is 4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-(1-hydroxypropan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-(1-hydroxypropan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-(1-hydroxypropan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide is CC(CO)Nc1ncc2nc(Nc3c(F)cc(C#N)cc3Cl)n(C3CCC(C(N)=O)CC3)c2n1.
What is the InChIKey of 4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-(1-hydroxypropan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide?
The InChIKey is RPDUZTDVLHUSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN8O2/c1-11(10-33)28-21-27-9-17-20(31-21)32(14-4-2-13(3-5-14)19(26)34)22(29-17)30-18-15(23)6-12(8-25)7-16(18)24/h6-7,9,11,13-14,33H,2-5,10H2,1H3,(H2,26,34)(H,29,30)(H,27,28,31).
What are the key properties of 4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-(1-hydroxypropan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide?
4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-(1-hydroxypropan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 486.94 g/mol, XLogP of 3.24, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-(1-hydroxypropan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121253789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).