N-cyclopropyl-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide

C24H28F3N7O — CID 57399681

IUPACN-cyclopropyl-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
SMILESCC(C)Nc1ncc2nc(Nc3c(F)cc(F)cc3F)n(C3CCC(C(=O)NC4CC4)CC3)c2n1
InChIInChI=1S/C24H28F3N7O/c1-12(2)29-23-28-11-19-21(33-23)34(16-7-3-13(4-8-16)22(35)30-15-5-6-15)24(31-19)32-20-17(26)9-14(25)10-18(20)27/h9-13,15-16H,3-8H2,1-2H3,(H,30,35)(H,31,32)(H,28,29,33)
InChIKeyJEHSPMHADICABR-UHFFFAOYSA-N
MW487.53 g/mol
LogP4.82
Rot. Bonds7

About N-cyclopropyl-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide

N-cyclopropyl-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 57399681) has the molecular formula C24H28F3N7O and a molecular weight of 487.53 g/mol. Its IUPAC name is N-cyclopropyl-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
PubChem CID57399681
Molecular FormulaC24H28F3N7O
Molecular Weight487.53 g/mol
Exact Mass487.23
IUPAC NameN-cyclopropyl-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
SMILESCC(C)Nc1ncc2nc(Nc3c(F)cc(F)cc3F)n(C3CCC(C(=O)NC4CC4)CC3)c2n1
InChIInChI=1S/C24H28F3N7O/c1-12(2)29-23-28-11-19-21(33-23)34(16-7-3-13(4-8-16)22(35)30-15-5-6-15)24(31-19)32-20-17(26)9-14(25)10-18(20)27/h9-13,15-16H,3-8H2,1-2H3,(H,30,35)(H,31,32)(H,28,29,33)
InChIKeyJEHSPMHADICABR-UHFFFAOYSA-N
XLogP4.82
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-cyclopropyl-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)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 N-cyclopropyl-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide?
The IUPAC name of N-cyclopropyl-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide (CID 57399681) is N-cyclopropyl-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-cyclopropyl-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide?
The canonical SMILES for N-cyclopropyl-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide is CC(C)Nc1ncc2nc(Nc3c(F)cc(F)cc3F)n(C3CCC(C(=O)NC4CC4)CC3)c2n1.
What is the InChIKey of N-cyclopropyl-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide?
The InChIKey is JEHSPMHADICABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N7O/c1-12(2)29-23-28-11-19-21(33-23)34(16-7-3-13(4-8-16)22(35)30-15-5-6-15)24(31-19)32-20-17(26)9-14(25)10-18(20)27/h9-13,15-16H,3-8H2,1-2H3,(H,30,35)(H,31,32)(H,28,29,33).
What are the key properties of N-cyclopropyl-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide?
N-cyclopropyl-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 487.53 g/mol, XLogP of 4.82, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 57399681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).