8-(2-fluoro-6-iodophenyl)-N-[(3-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine

C24H23F2IN6 — CID 70794297

IUPAC8-(2-fluoro-6-iodophenyl)-N-[(3-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine
SMILESFc1cccc(CNc2ncc3nc(-c4c(F)cccc4I)n(C[C@@H]4CCCNC4)c3n2)c1
InChIInChI=1S/C24H23F2IN6/c25-17-6-1-4-15(10-17)12-29-24-30-13-20-22(32-24)33(14-16-5-3-9-28-11-16)23(31-20)21-18(26)7-2-8-19(21)27/h1-2,4,6-8,10,13,16,28H,3,5,9,11-12,14H2,(H,29,30,32)/t16-/m1/s1
InChIKeyWPBBMJWFDUCFNK-MRXNPFEDSA-N
MW560.39 g/mol
LogP4.99
Rot. Bonds6

About 8-(2-fluoro-6-iodophenyl)-N-[(3-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine

8-(2-fluoro-6-iodophenyl)-N-[(3-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine (PubChem CID 70794297) has the molecular formula C24H23F2IN6 and a molecular weight of 560.39 g/mol. Its IUPAC name is 8-(2-fluoro-6-iodophenyl)-N-[(3-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine.

Molecular Properties

Compound Name8-(2-fluoro-6-iodophenyl)-N-[(3-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine
PubChem CID70794297
Molecular FormulaC24H23F2IN6
Molecular Weight560.39 g/mol
Exact Mass560.10
IUPAC Name8-(2-fluoro-6-iodophenyl)-N-[(3-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine
SMILESFc1cccc(CNc2ncc3nc(-c4c(F)cccc4I)n(C[C@@H]4CCCNC4)c3n2)c1
InChIInChI=1S/C24H23F2IN6/c25-17-6-1-4-15(10-17)12-29-24-30-13-20-22(32-24)33(14-16-5-3-9-28-11-16)23(31-20)21-18(26)7-2-8-19(21)27/h1-2,4,6-8,10,13,16,28H,3,5,9,11-12,14H2,(H,29,30,32)/t16-/m1/s1
InChIKeyWPBBMJWFDUCFNK-MRXNPFEDSA-N
XLogP4.99
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.39
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

8-(2-chloro-6-fluorophenyl)-N-[(3-chloro-4-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine
CID 58155670
8-(2-chloro-6-fluorophenyl)-N-[(4-fluorophenyl)methyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine
CID 70794257
8-(2-chloro-5-fluoro-3-pyridinyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine
CID 58155505
N-[(3,4-difluorophenyl)methyl]-9-[[(3S)-piperidin-3-yl]methyl]-8-(1,3-thiazol-2-yl)purin-2-amine
CID 58155490
4-[[[8-(2,6-dichlorophenyl)-9-[[(3R)-piperidin-3-yl]methyl]purin-2-yl]amino]methyl]-2-fluorophenol;2,2,2-trifluoroacetic acid
CID 87211001
8-(2,4-dichloro-6-methoxyphenyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine
CID 58155698
8-(2-chloro-6-methylphenyl)-N-[(2-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine
CID 143663012
N-[3-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-4-iodophenyl]acetamide
CID 70794327
8-(2-chlorophenyl)-N-[(3,5-dichlorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine
CID 58155762
8-(2-chlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine
CID 58155611
N-benzyl-8-(2,6-dichlorophenyl)-9-[[(3S)-pyrrolidin-3-yl]methyl]purin-2-amine
CID 58155715
8-[2,6-dichloro-4-(2-methoxyethyl)phenyl]-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine
CID 25014242

Frequently Asked Questions

What is the IUPAC name of 8-(2-fluoro-6-iodophenyl)-N-[(3-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine?
The IUPAC name of 8-(2-fluoro-6-iodophenyl)-N-[(3-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine (CID 70794297) is 8-(2-fluoro-6-iodophenyl)-N-[(3-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine.
What is the SMILES notation for 8-(2-fluoro-6-iodophenyl)-N-[(3-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine?
The canonical SMILES for 8-(2-fluoro-6-iodophenyl)-N-[(3-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine is Fc1cccc(CNc2ncc3nc(-c4c(F)cccc4I)n(C[C@@H]4CCCNC4)c3n2)c1.
What is the InChIKey of 8-(2-fluoro-6-iodophenyl)-N-[(3-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine?
The InChIKey is WPBBMJWFDUCFNK-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H23F2IN6/c25-17-6-1-4-15(10-17)12-29-24-30-13-20-22(32-24)33(14-16-5-3-9-28-11-16)23(31-20)21-18(26)7-2-8-19(21)27/h1-2,4,6-8,10,13,16,28H,3,5,9,11-12,14H2,(H,29,30,32)/t16-/m1/s1.
What are the key properties of 8-(2-fluoro-6-iodophenyl)-N-[(3-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine?
8-(2-fluoro-6-iodophenyl)-N-[(3-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine has a molecular weight of 560.39 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-fluoro-6-iodophenyl)-N-[(3-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine is sourced from PubChem (CID 70794297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).