9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine

C23H23FN6O — CID 11647397

IUPAC9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine
SMILESCOc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C4CCCC4)c3n2)cc1
InChIInChI=1S/C23H23FN6O/c1-31-17-12-10-15(11-13-17)26-22-25-14-20-21(29-22)30(16-6-2-3-7-16)23(28-20)27-19-9-5-4-8-18(19)24/h4-5,8-14,16H,2-3,6-7H2,1H3,(H,27,28)(H,25,26,29)
InChIKeyIMFVPVKPQOQCBY-UHFFFAOYSA-N
MW418.48 g/mol
LogP5.58
Rot. Bonds6

About 9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine

9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine (PubChem CID 11647397) has the molecular formula C23H23FN6O and a molecular weight of 418.48 g/mol. Its IUPAC name is 9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine.

Molecular Properties

Compound Name9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine
PubChem CID11647397
Molecular FormulaC23H23FN6O
Molecular Weight418.48 g/mol
Exact Mass418.19
IUPAC Name9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine
SMILESCOc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C4CCCC4)c3n2)cc1
InChIInChI=1S/C23H23FN6O/c1-31-17-12-10-15(11-13-17)26-22-25-14-20-21(29-22)30(16-6-2-3-7-16)23(28-20)27-19-9-5-4-8-18(19)24/h4-5,8-14,16H,2-3,6-7H2,1H3,(H,27,28)(H,25,26,29)
InChIKeyIMFVPVKPQOQCBY-UHFFFAOYSA-N
XLogP5.58
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.48
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-{4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl}-4-{2-methylimidazo[1,2-a]pyridin-3-yl}pyrimidin-2-amine
CID 6539010
2-(2,6-Difluorophenoxy)-N-(2-fluorophenyl)-9-isopropyl-9H-purin-8-amine
CID 9543517
9-Cyclopentyl-6-(2-(3-imidazol-1-yl-propoxy)-phenylamino)-9H-purine-2-carbonitrile
CID 11464526
5-fluoro-N,N'-bis(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 802942
Nvp-abj688
CID 5288618
2,4-Disubstituted Pyrimidine 2g
CID 5329420
1-{9-isopropyl-6-[(4-methoxyphenyl)amino]-9H-purin-2-yl}-3-methylpent-1-yn-3-ol
CID 6538966
1-{6-[(4-ethoxyphenyl)amino]-9-isopropyl-9H-purin-2-yl}-3-methylpent-1-yn-3-ol
CID 6538967
Cyclohexyl-(2-phenoxy-9H-purin-6-yl)-amine
CID 11771279
3-(4-methoxyphenyl)-~{N}-[(3~{R})-1-pyridin-4-ylpyrrolidin-3-yl]-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine
CID 86278982
trans-N-[3-(4-methoxy-phenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl]-cyclohexane-1,4-diamine
CID 90389602
5-fluoro-1-(4-(3-(piperidin-1-yl)propoxy)phenyl)-2-(pyridin-2-yl)-1H-benzo[d]imidazole
CID 11532065

Frequently Asked Questions

What is the IUPAC name of 9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine?
The IUPAC name of 9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine (CID 11647397) is 9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine.
What is the SMILES notation for 9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine?
The canonical SMILES for 9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine is COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C4CCCC4)c3n2)cc1.
What is the InChIKey of 9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine?
The InChIKey is IMFVPVKPQOQCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O/c1-31-17-12-10-15(11-13-17)26-22-25-14-20-21(29-22)30(16-6-2-3-7-16)23(28-20)27-19-9-5-4-8-18(19)24/h4-5,8-14,16H,2-3,6-7H2,1H3,(H,27,28)(H,25,26,29).
What are the key properties of 9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine?
9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine has a molecular weight of 418.48 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine is sourced from PubChem (CID 11647397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).