N-[(5-chloro-2-fluorophenyl)methyl]-8-(2,6-dichlorophenyl)-9-(pyrrolidin-3-ylmethyl)purin-2-amine

C23H20Cl3FN6 — CID 70794175

IUPACN-[(5-chloro-2-fluorophenyl)methyl]-8-(2,6-dichlorophenyl)-9-(pyrrolidin-3-ylmethyl)purin-2-amine
SMILESFc1ccc(Cl)cc1CNc1ncc2nc(-c3c(Cl)cccc3Cl)n(CC3CCNC3)c2n1
InChIInChI=1S/C23H20Cl3FN6/c24-15-4-5-18(27)14(8-15)10-29-23-30-11-19-21(32-23)33(12-13-6-7-28-9-13)22(31-19)20-16(25)2-1-3-17(20)26/h1-5,8,11,13,28H,6-7,9-10,12H2,(H,29,30,32)
InChIKeyZMAFOGYDICXKAD-UHFFFAOYSA-N
MW505.81 g/mol
LogP5.81
Rot. Bonds6

About N-[(5-chloro-2-fluorophenyl)methyl]-8-(2,6-dichlorophenyl)-9-(pyrrolidin-3-ylmethyl)purin-2-amine

N-[(5-chloro-2-fluorophenyl)methyl]-8-(2,6-dichlorophenyl)-9-(pyrrolidin-3-ylmethyl)purin-2-amine (PubChem CID 70794175) has the molecular formula C23H20Cl3FN6 and a molecular weight of 505.81 g/mol. Its IUPAC name is N-[(5-chloro-2-fluorophenyl)methyl]-8-(2,6-dichlorophenyl)-9-(pyrrolidin-3-ylmethyl)purin-2-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-fluorophenyl)methyl]-8-(2,6-dichlorophenyl)-9-(pyrrolidin-3-ylmethyl)purin-2-amine
PubChem CID70794175
Molecular FormulaC23H20Cl3FN6
Molecular Weight505.81 g/mol
Exact Mass504.08
IUPAC NameN-[(5-chloro-2-fluorophenyl)methyl]-8-(2,6-dichlorophenyl)-9-(pyrrolidin-3-ylmethyl)purin-2-amine
SMILESFc1ccc(Cl)cc1CNc1ncc2nc(-c3c(Cl)cccc3Cl)n(CC3CCNC3)c2n1
InChIInChI=1S/C23H20Cl3FN6/c24-15-4-5-18(27)14(8-15)10-29-23-30-11-19-21(32-23)33(12-13-6-7-28-9-13)22(31-19)20-16(25)2-1-3-17(20)26/h1-5,8,11,13,28H,6-7,9-10,12H2,(H,29,30,32)
InChIKeyZMAFOGYDICXKAD-UHFFFAOYSA-N
XLogP5.81
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.81
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-(2-chloro-6-fluorophenyl)-N-[(4-fluorophenyl)methyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine
CID 70794257
N-benzyl-8-(2,6-dichlorophenyl)-9-[[(3S)-pyrrolidin-3-yl]methyl]purin-2-amine
CID 58155715
8-(2-chloro-6-methylphenyl)-N-[(2-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine
CID 143663012
8-(2-chloro-6-fluorophenyl)-N-[(3-chloro-4-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine
CID 58155670
8-(2,6-dichlorophenyl)-9-[[(3S)-pyrrolidin-3-yl]methyl]-N-(thiophen-2-ylmethyl)purin-2-amine
CID 25013853
8-(2-chlorophenyl)-N-[(3-chlorophenyl)methyl]-9-[[(3R)-pyrrolidin-3-yl]methyl]purin-2-amine
CID 58155655
8-(2-chlorophenyl)-N-[(2-fluorophenyl)methyl]-9-(piperidin-4-ylmethyl)purin-2-amine
CID 58155600
8-(2-chloro-6-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine
CID 58155605
8-(2-chloro-6-fluorophenyl)-N-[(1S)-1-phenylethyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine
CID 70794272
N-[(5-chloro-2-fluorophenyl)methyl]-8-(2,6-dichlorophenyl)-6-phenyl-9-(piperidin-3-ylmethyl)purin-2-amine
CID 68855735
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-(2,6-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-9-(2-piperidin-4-ylethyl)purin-2-amine
CID 70794263

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-8-(2,6-dichlorophenyl)-9-(pyrrolidin-3-ylmethyl)purin-2-amine?
The IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-8-(2,6-dichlorophenyl)-9-(pyrrolidin-3-ylmethyl)purin-2-amine (CID 70794175) is N-[(5-chloro-2-fluorophenyl)methyl]-8-(2,6-dichlorophenyl)-9-(pyrrolidin-3-ylmethyl)purin-2-amine.
What is the SMILES notation for N-[(5-chloro-2-fluorophenyl)methyl]-8-(2,6-dichlorophenyl)-9-(pyrrolidin-3-ylmethyl)purin-2-amine?
The canonical SMILES for N-[(5-chloro-2-fluorophenyl)methyl]-8-(2,6-dichlorophenyl)-9-(pyrrolidin-3-ylmethyl)purin-2-amine is Fc1ccc(Cl)cc1CNc1ncc2nc(-c3c(Cl)cccc3Cl)n(CC3CCNC3)c2n1.
What is the InChIKey of N-[(5-chloro-2-fluorophenyl)methyl]-8-(2,6-dichlorophenyl)-9-(pyrrolidin-3-ylmethyl)purin-2-amine?
The InChIKey is ZMAFOGYDICXKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl3FN6/c24-15-4-5-18(27)14(8-15)10-29-23-30-11-19-21(32-23)33(12-13-6-7-28-9-13)22(31-19)20-16(25)2-1-3-17(20)26/h1-5,8,11,13,28H,6-7,9-10,12H2,(H,29,30,32).
What are the key properties of N-[(5-chloro-2-fluorophenyl)methyl]-8-(2,6-dichlorophenyl)-9-(pyrrolidin-3-ylmethyl)purin-2-amine?
N-[(5-chloro-2-fluorophenyl)methyl]-8-(2,6-dichlorophenyl)-9-(pyrrolidin-3-ylmethyl)purin-2-amine has a molecular weight of 505.81 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-fluorophenyl)methyl]-8-(2,6-dichlorophenyl)-9-(pyrrolidin-3-ylmethyl)purin-2-amine is sourced from PubChem (CID 70794175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).