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

C24H29F2N7O2 — CID 121252786

IUPAC4-[8-(2,4-difluoro-6-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
SMILESCc1cc(F)cc(F)c1Nc1nc2cnc(NC3CCOCC3)nc2n1C1CCC(C(N)=O)CC1
InChIInChI=1S/C24H29F2N7O2/c1-13-10-15(25)11-18(26)20(13)31-24-30-19-12-28-23(29-16-6-8-35-9-7-16)32-22(19)33(24)17-4-2-14(3-5-17)21(27)34/h10-12,14,16-17H,2-9H2,1H3,(H2,27,34)(H,30,31)(H,28,29,32)
InChIKeyOPTWQRNSFSHPLG-UHFFFAOYSA-N
MW485.54 g/mol
LogP3.96
Rot. Bonds6

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

4-[8-(2,4-difluoro-6-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121252786) has the molecular formula C24H29F2N7O2 and a molecular weight of 485.54 g/mol. Its IUPAC name is 4-[8-(2,4-difluoro-6-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[8-(2,4-difluoro-6-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
PubChem CID121252786
Molecular FormulaC24H29F2N7O2
Molecular Weight485.54 g/mol
Exact Mass485.24
IUPAC Name4-[8-(2,4-difluoro-6-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
SMILESCc1cc(F)cc(F)c1Nc1nc2cnc(NC3CCOCC3)nc2n1C1CCC(C(N)=O)CC1
InChIInChI=1S/C24H29F2N7O2/c1-13-10-15(25)11-18(26)20(13)31-24-30-19-12-28-23(29-16-6-8-35-9-7-16)32-22(19)33(24)17-4-2-14(3-5-17)21(27)34/h10-12,14,16-17H,2-9H2,1H3,(H2,27,34)(H,30,31)(H,28,29,32)
InChIKeyOPTWQRNSFSHPLG-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

Analyze 4-[8-(2,4-difluoro-6-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[8-(2,4-difluoro-6-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[8-(2,4-difluoro-6-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide (CID 121252786) is 4-[8-(2,4-difluoro-6-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[8-(2,4-difluoro-6-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[8-(2,4-difluoro-6-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide is Cc1cc(F)cc(F)c1Nc1nc2cnc(NC3CCOCC3)nc2n1C1CCC(C(N)=O)CC1.
What is the InChIKey of 4-[8-(2,4-difluoro-6-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide?
The InChIKey is OPTWQRNSFSHPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N7O2/c1-13-10-15(25)11-18(26)20(13)31-24-30-19-12-28-23(29-16-6-8-35-9-7-16)32-22(19)33(24)17-4-2-14(3-5-17)21(27)34/h10-12,14,16-17H,2-9H2,1H3,(H2,27,34)(H,30,31)(H,28,29,32).
What are the key properties of 4-[8-(2,4-difluoro-6-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide?
4-[8-(2,4-difluoro-6-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-(2,4-difluoro-6-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121252786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).