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

C23H27ClFN7O2 — CID 121252780

IUPAC4-[8-(4-chloro-2-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(n2c(Nc3ccc(Cl)cc3F)nc3cnc(NC4CCOCC4)nc32)CC1
InChIInChI=1S/C23H27ClFN7O2/c24-14-3-6-18(17(25)11-14)29-23-30-19-12-27-22(28-15-7-9-34-10-8-15)31-21(19)32(23)16-4-1-13(2-5-16)20(26)33/h3,6,11-13,15-16H,1-2,4-5,7-10H2,(H2,26,33)(H,29,30)(H,27,28,31)
InChIKeyVXTINSVHEVIFCN-UHFFFAOYSA-N
MW487.97 g/mol
LogP4.17
Rot. Bonds6

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

4-[8-(4-chloro-2-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121252780) has the molecular formula C23H27ClFN7O2 and a molecular weight of 487.97 g/mol. Its IUPAC name is 4-[8-(4-chloro-2-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[8-(4-chloro-2-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
PubChem CID121252780
Molecular FormulaC23H27ClFN7O2
Molecular Weight487.97 g/mol
Exact Mass487.19
IUPAC Name4-[8-(4-chloro-2-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(n2c(Nc3ccc(Cl)cc3F)nc3cnc(NC4CCOCC4)nc32)CC1
InChIInChI=1S/C23H27ClFN7O2/c24-14-3-6-18(17(25)11-14)29-23-30-19-12-27-22(28-15-7-9-34-10-8-15)31-21(19)32(23)16-4-1-13(2-5-16)20(26)33/h3,6,11-13,15-16H,1-2,4-5,7-10H2,(H2,26,33)(H,29,30)(H,27,28,31)
InChIKeyVXTINSVHEVIFCN-UHFFFAOYSA-N
XLogP4.17
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.97
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(4-chloro-2-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[8-(4-chloro-2-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide (CID 121252780) is 4-[8-(4-chloro-2-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[8-(4-chloro-2-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[8-(4-chloro-2-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide is NC(=O)C1CCC(n2c(Nc3ccc(Cl)cc3F)nc3cnc(NC4CCOCC4)nc32)CC1.
What is the InChIKey of 4-[8-(4-chloro-2-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide?
The InChIKey is VXTINSVHEVIFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN7O2/c24-14-3-6-18(17(25)11-14)29-23-30-19-12-27-22(28-15-7-9-34-10-8-15)31-21(19)32(23)16-4-1-13(2-5-16)20(26)33/h3,6,11-13,15-16H,1-2,4-5,7-10H2,(H2,26,33)(H,29,30)(H,27,28,31).
What are the key properties of 4-[8-(4-chloro-2-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide?
4-[8-(4-chloro-2-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 487.97 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(4-chloro-2-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121252780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).