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4-[8-(2,3-difluoro-4-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide

C24H29F2N7O2 — CID 121253662

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[8-(2,3-difluoro-4-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
SMILESCc1ccc(Nc2nc3cnc(NC4CCOCC4)nc3n2C2CCC(C(N)=O)CC2)c(F)c1F
InChIInChI=1S/C24H29F2N7O2/c1-13-2-7-17(20(26)19(13)25)30-24-31-18-12-28-23(29-15-8-10-35-11-9-15)32-22(18)33(24)16-5-3-14(4-6-16)21(27)34/h2,7,12,14-16H,3-6,8-11H2,1H3,(H2,27,34)(H,30,31)(H,28,29,32)
InChIKeyJLBBDBVODAGKPD-UHFFFAOYSA-N
MW485.54 g/mol
LogP3.96
Rot. Bonds6

About 4-[8-(2,3-difluoro-4-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide

4-[8-(2,3-difluoro-4-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121253662) has the molecular formula C24H29F2N7O2 and a molecular weight of 485.54 g/mol. Its IUPAC name is 4-[8-(2,3-difluoro-4-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[8-(2,3-difluoro-4-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
PubChem CID121253662
Molecular FormulaC24H29F2N7O2
Molecular Weight485.54 g/mol
Exact Mass485.24
IUPAC Name4-[8-(2,3-difluoro-4-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
SMILESCc1ccc(Nc2nc3cnc(NC4CCOCC4)nc3n2C2CCC(C(N)=O)CC2)c(F)c1F
InChIInChI=1S/C24H29F2N7O2/c1-13-2-7-17(20(26)19(13)25)30-24-31-18-12-28-23(29-15-8-10-35-11-9-15)32-22(18)33(24)16-5-3-14(4-6-16)21(27)34/h2,7,12,14-16H,3-6,8-11H2,1H3,(H2,27,34)(H,30,31)(H,28,29,32)
InChIKeyJLBBDBVODAGKPD-UHFFFAOYSA-N
XLogP3.96
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(2,3-difluoro-4-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[8-(2,3-difluoro-4-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide (CID 121253662) is 4-[8-(2,3-difluoro-4-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[8-(2,3-difluoro-4-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[8-(2,3-difluoro-4-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide is Cc1ccc(Nc2nc3cnc(NC4CCOCC4)nc3n2C2CCC(C(N)=O)CC2)c(F)c1F.
What is the InChIKey of 4-[8-(2,3-difluoro-4-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide?
The InChIKey is JLBBDBVODAGKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N7O2/c1-13-2-7-17(20(26)19(13)25)30-24-31-18-12-28-23(29-15-8-10-35-11-9-15)32-22(18)33(24)16-5-3-14(4-6-16)21(27)34/h2,7,12,14-16H,3-6,8-11H2,1H3,(H2,27,34)(H,30,31)(H,28,29,32).
What are the key properties of 4-[8-(2,3-difluoro-4-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide?
4-[8-(2,3-difluoro-4-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 485.54 g/mol, XLogP of 3.96, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(2,3-difluoro-4-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121253662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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