(4S)-4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(2S)-1-hydroxypropan-2-yl]amino]purin-9-yl]heptanamide

C22H26ClFN8O2 — CID 126598427

IUPAC(4S)-4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(2S)-1-hydroxypropan-2-yl]amino]purin-9-yl]heptanamide
SMILESCCC[C@@H](CCC(N)=O)n1c(Nc2c(F)cc(C#N)cc2Cl)nc2cnc(N[C@@H](C)CO)nc21
InChIInChI=1S/C22H26ClFN8O2/c1-3-4-14(5-6-18(26)34)32-20-17(10-27-21(31-20)28-12(2)11-33)29-22(32)30-19-15(23)7-13(9-25)8-16(19)24/h7-8,10,12,14,33H,3-6,11H2,1-2H3,(H2,26,34)(H,29,30)(H,27,28,31)/t12-,14-/m0/s1
InChIKeyNLQZKOADRMNHGX-JSGCOSHPSA-N
MW488.96 g/mol
LogP3.63
Rot. Bonds11

About (4S)-4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(2S)-1-hydroxypropan-2-yl]amino]purin-9-yl]heptanamide

(4S)-4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(2S)-1-hydroxypropan-2-yl]amino]purin-9-yl]heptanamide (PubChem CID 126598427) has the molecular formula C22H26ClFN8O2 and a molecular weight of 488.96 g/mol. Its IUPAC name is (4S)-4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(2S)-1-hydroxypropan-2-yl]amino]purin-9-yl]heptanamide.

Molecular Properties

Compound Name(4S)-4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(2S)-1-hydroxypropan-2-yl]amino]purin-9-yl]heptanamide
PubChem CID126598427
Molecular FormulaC22H26ClFN8O2
Molecular Weight488.96 g/mol
Exact Mass488.19
IUPAC Name(4S)-4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(2S)-1-hydroxypropan-2-yl]amino]purin-9-yl]heptanamide
SMILESCCC[C@@H](CCC(N)=O)n1c(Nc2c(F)cc(C#N)cc2Cl)nc2cnc(N[C@@H](C)CO)nc21
InChIInChI=1S/C22H26ClFN8O2/c1-3-4-14(5-6-18(26)34)32-20-17(10-27-21(31-20)28-12(2)11-33)29-22(32)30-19-15(23)7-13(9-25)8-16(19)24/h7-8,10,12,14,33H,3-6,11H2,1-2H3,(H2,26,34)(H,29,30)(H,27,28,31)/t12-,14-/m0/s1
InChIKeyNLQZKOADRMNHGX-JSGCOSHPSA-N
XLogP3.63
TPSA154.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.96
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(2S)-1-hydroxypropan-2-yl]amino]purin-9-yl]heptanamide?
The IUPAC name of (4S)-4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(2S)-1-hydroxypropan-2-yl]amino]purin-9-yl]heptanamide (CID 126598427) is (4S)-4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(2S)-1-hydroxypropan-2-yl]amino]purin-9-yl]heptanamide.
What is the SMILES notation for (4S)-4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(2S)-1-hydroxypropan-2-yl]amino]purin-9-yl]heptanamide?
The canonical SMILES for (4S)-4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(2S)-1-hydroxypropan-2-yl]amino]purin-9-yl]heptanamide is CCC[C@@H](CCC(N)=O)n1c(Nc2c(F)cc(C#N)cc2Cl)nc2cnc(N[C@@H](C)CO)nc21.
What is the InChIKey of (4S)-4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(2S)-1-hydroxypropan-2-yl]amino]purin-9-yl]heptanamide?
The InChIKey is NLQZKOADRMNHGX-JSGCOSHPSA-N. The full InChI is InChI=1S/C22H26ClFN8O2/c1-3-4-14(5-6-18(26)34)32-20-17(10-27-21(31-20)28-12(2)11-33)29-22(32)30-19-15(23)7-13(9-25)8-16(19)24/h7-8,10,12,14,33H,3-6,11H2,1-2H3,(H2,26,34)(H,29,30)(H,27,28,31)/t12-,14-/m0/s1.
What are the key properties of (4S)-4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(2S)-1-hydroxypropan-2-yl]amino]purin-9-yl]heptanamide?
(4S)-4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(2S)-1-hydroxypropan-2-yl]amino]purin-9-yl]heptanamide has a molecular weight of 488.96 g/mol, XLogP of 3.63, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(2S)-1-hydroxypropan-2-yl]amino]purin-9-yl]heptanamide is sourced from PubChem (CID 126598427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).