4-[8-(2-chloro-6-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide

C24H30ClN7O2 — CID 121254379

IUPAC4-[8-(2-chloro-6-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
SMILESCc1cccc(Cl)c1Nc1nc2cnc(NC3CCOCC3)nc2n1C1CCC(C(N)=O)CC1
InChIInChI=1S/C24H30ClN7O2/c1-14-3-2-4-18(25)20(14)30-24-29-19-13-27-23(28-16-9-11-34-12-10-16)31-22(19)32(24)17-7-5-15(6-8-17)21(26)33/h2-4,13,15-17H,5-12H2,1H3,(H2,26,33)(H,29,30)(H,27,28,31)
InChIKeyXUMXTFFUEXPRGK-UHFFFAOYSA-N
MW484.00 g/mol
LogP4.34
Rot. Bonds6

About 4-[8-(2-chloro-6-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide

4-[8-(2-chloro-6-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121254379) has the molecular formula C24H30ClN7O2 and a molecular weight of 484.00 g/mol. Its IUPAC name is 4-[8-(2-chloro-6-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[8-(2-chloro-6-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
PubChem CID121254379
Molecular FormulaC24H30ClN7O2
Molecular Weight484.00 g/mol
Exact Mass483.21
IUPAC Name4-[8-(2-chloro-6-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
SMILESCc1cccc(Cl)c1Nc1nc2cnc(NC3CCOCC3)nc2n1C1CCC(C(N)=O)CC1
InChIInChI=1S/C24H30ClN7O2/c1-14-3-2-4-18(25)20(14)30-24-29-19-13-27-23(28-16-9-11-34-12-10-16)31-22(19)32(24)17-7-5-15(6-8-17)21(26)33/h2-4,13,15-17H,5-12H2,1H3,(H2,26,33)(H,29,30)(H,27,28,31)
InChIKeyXUMXTFFUEXPRGK-UHFFFAOYSA-N
XLogP4.34
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.00
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(2-chloro-6-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[8-(2-chloro-6-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide (CID 121254379) is 4-[8-(2-chloro-6-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[8-(2-chloro-6-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[8-(2-chloro-6-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide is Cc1cccc(Cl)c1Nc1nc2cnc(NC3CCOCC3)nc2n1C1CCC(C(N)=O)CC1.
What is the InChIKey of 4-[8-(2-chloro-6-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide?
The InChIKey is XUMXTFFUEXPRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN7O2/c1-14-3-2-4-18(25)20(14)30-24-29-19-13-27-23(28-16-9-11-34-12-10-16)31-22(19)32(24)17-7-5-15(6-8-17)21(26)33/h2-4,13,15-17H,5-12H2,1H3,(H2,26,33)(H,29,30)(H,27,28,31).
What are the key properties of 4-[8-(2-chloro-6-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide?
4-[8-(2-chloro-6-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 484.00 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(2-chloro-6-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121254379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).