N-cyclopentyl-1-hydroxy-4-[2-(propylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide

C26H32F3N7O2 — CID 66672550

IUPACN-cyclopentyl-1-hydroxy-4-[2-(propylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
SMILESCCCNc1ncc2nc(Nc3c(F)cc(F)cc3F)n(C3CCC(O)(C(=O)NC4CCCC4)CC3)c2n1
InChIInChI=1S/C26H32F3N7O2/c1-2-11-30-24-31-14-20-22(35-24)36(25(33-20)34-21-18(28)12-15(27)13-19(21)29)17-7-9-26(38,10-8-17)23(37)32-16-5-3-4-6-16/h12-14,16-17,38H,2-11H2,1H3,(H,32,37)(H,33,34)(H,30,31,35)
InChIKeyQSALSHHFEGFFPY-UHFFFAOYSA-N
MW531.58 g/mol
LogP4.71
Rot. Bonds8

About N-cyclopentyl-1-hydroxy-4-[2-(propylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide

N-cyclopentyl-1-hydroxy-4-[2-(propylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 66672550) has the molecular formula C26H32F3N7O2 and a molecular weight of 531.58 g/mol. Its IUPAC name is N-cyclopentyl-1-hydroxy-4-[2-(propylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-cyclopentyl-1-hydroxy-4-[2-(propylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
PubChem CID66672550
Molecular FormulaC26H32F3N7O2
Molecular Weight531.58 g/mol
Exact Mass531.26
IUPAC NameN-cyclopentyl-1-hydroxy-4-[2-(propylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
SMILESCCCNc1ncc2nc(Nc3c(F)cc(F)cc3F)n(C3CCC(O)(C(=O)NC4CCCC4)CC3)c2n1
InChIInChI=1S/C26H32F3N7O2/c1-2-11-30-24-31-14-20-22(35-24)36(25(33-20)34-21-18(28)12-15(27)13-19(21)29)17-7-9-26(38,10-8-17)23(37)32-16-5-3-4-6-16/h12-14,16-17,38H,2-11H2,1H3,(H,32,37)(H,33,34)(H,30,31,35)
InChIKeyQSALSHHFEGFFPY-UHFFFAOYSA-N
XLogP4.71
TPSA116.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.58
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-1-hydroxy-4-[2-(propylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide?
The IUPAC name of N-cyclopentyl-1-hydroxy-4-[2-(propylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide (CID 66672550) is N-cyclopentyl-1-hydroxy-4-[2-(propylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-cyclopentyl-1-hydroxy-4-[2-(propylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide?
The canonical SMILES for N-cyclopentyl-1-hydroxy-4-[2-(propylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide is CCCNc1ncc2nc(Nc3c(F)cc(F)cc3F)n(C3CCC(O)(C(=O)NC4CCCC4)CC3)c2n1.
What is the InChIKey of N-cyclopentyl-1-hydroxy-4-[2-(propylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide?
The InChIKey is QSALSHHFEGFFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N7O2/c1-2-11-30-24-31-14-20-22(35-24)36(25(33-20)34-21-18(28)12-15(27)13-19(21)29)17-7-9-26(38,10-8-17)23(37)32-16-5-3-4-6-16/h12-14,16-17,38H,2-11H2,1H3,(H,32,37)(H,33,34)(H,30,31,35).
What are the key properties of N-cyclopentyl-1-hydroxy-4-[2-(propylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide?
N-cyclopentyl-1-hydroxy-4-[2-(propylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 531.58 g/mol, XLogP of 4.71, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-1-hydroxy-4-[2-(propylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 66672550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).