4-[8-(2,4-dichloro-6-fluoroanilino)-2-[(3-hydroxycyclobutyl)amino]purin-9-yl]cyclohexane-1-carboxamide

C22H24Cl2FN7O2 — CID 121252764

IUPAC4-[8-(2,4-dichloro-6-fluoroanilino)-2-[(3-hydroxycyclobutyl)amino]purin-9-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(n2c(Nc3c(F)cc(Cl)cc3Cl)nc3cnc(NC4CC(O)C4)nc32)CC1
InChIInChI=1S/C22H24Cl2FN7O2/c23-11-5-15(24)18(16(25)6-11)30-22-29-17-9-27-21(28-12-7-14(33)8-12)31-20(17)32(22)13-3-1-10(2-4-13)19(26)34/h5-6,9-10,12-14,33H,1-4,7-8H2,(H2,26,34)(H,29,30)(H,27,28,31)
InChIKeyZHOXCZUHOZOLHB-UHFFFAOYSA-N
MW508.39 g/mol
LogP4.17
Rot. Bonds6

About 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[(3-hydroxycyclobutyl)amino]purin-9-yl]cyclohexane-1-carboxamide

4-[8-(2,4-dichloro-6-fluoroanilino)-2-[(3-hydroxycyclobutyl)amino]purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121252764) has the molecular formula C22H24Cl2FN7O2 and a molecular weight of 508.39 g/mol. Its IUPAC name is 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[(3-hydroxycyclobutyl)amino]purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[8-(2,4-dichloro-6-fluoroanilino)-2-[(3-hydroxycyclobutyl)amino]purin-9-yl]cyclohexane-1-carboxamide
PubChem CID121252764
Molecular FormulaC22H24Cl2FN7O2
Molecular Weight508.39 g/mol
Exact Mass507.14
IUPAC Name4-[8-(2,4-dichloro-6-fluoroanilino)-2-[(3-hydroxycyclobutyl)amino]purin-9-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(n2c(Nc3c(F)cc(Cl)cc3Cl)nc3cnc(NC4CC(O)C4)nc32)CC1
InChIInChI=1S/C22H24Cl2FN7O2/c23-11-5-15(24)18(16(25)6-11)30-22-29-17-9-27-21(28-12-7-14(33)8-12)31-20(17)32(22)13-3-1-10(2-4-13)19(26)34/h5-6,9-10,12-14,33H,1-4,7-8H2,(H2,26,34)(H,29,30)(H,27,28,31)
InChIKeyZHOXCZUHOZOLHB-UHFFFAOYSA-N
XLogP4.17
TPSA130.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.39
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[(3-hydroxycyclobutyl)amino]purin-9-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[(3-hydroxycyclobutyl)amino]purin-9-yl]cyclohexane-1-carboxamide (CID 121252764) is 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[(3-hydroxycyclobutyl)amino]purin-9-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[(3-hydroxycyclobutyl)amino]purin-9-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[(3-hydroxycyclobutyl)amino]purin-9-yl]cyclohexane-1-carboxamide is NC(=O)C1CCC(n2c(Nc3c(F)cc(Cl)cc3Cl)nc3cnc(NC4CC(O)C4)nc32)CC1.
What is the InChIKey of 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[(3-hydroxycyclobutyl)amino]purin-9-yl]cyclohexane-1-carboxamide?
The InChIKey is ZHOXCZUHOZOLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2FN7O2/c23-11-5-15(24)18(16(25)6-11)30-22-29-17-9-27-21(28-12-7-14(33)8-12)31-20(17)32(22)13-3-1-10(2-4-13)19(26)34/h5-6,9-10,12-14,33H,1-4,7-8H2,(H2,26,34)(H,29,30)(H,27,28,31).
What are the key properties of 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[(3-hydroxycyclobutyl)amino]purin-9-yl]cyclohexane-1-carboxamide?
4-[8-(2,4-dichloro-6-fluoroanilino)-2-[(3-hydroxycyclobutyl)amino]purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 508.39 g/mol, XLogP of 4.17, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[(3-hydroxycyclobutyl)amino]purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121252764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).