N-benzyl-8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine

C25H26Cl2N6 — CID 58155633

IUPACN-benzyl-8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine
SMILESClc1cccc(Cl)c1-c1nc2cnc(NCc3ccccc3)nc2n1CCC1CCNCC1
InChIInChI=1S/C25H26Cl2N6/c26-19-7-4-8-20(27)22(19)24-31-21-16-30-25(29-15-18-5-2-1-3-6-18)32-23(21)33(24)14-11-17-9-12-28-13-10-17/h1-8,16-17,28H,9-15H2,(H,29,30,32)
InChIKeyHNOFWGPQTTXRRU-UHFFFAOYSA-N
MW481.43 g/mol
LogP5.80
Rot. Bonds7

About N-benzyl-8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine

N-benzyl-8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine (PubChem CID 58155633) has the molecular formula C25H26Cl2N6 and a molecular weight of 481.43 g/mol. Its IUPAC name is N-benzyl-8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine.

Molecular Properties

Compound NameN-benzyl-8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine
PubChem CID58155633
Molecular FormulaC25H26Cl2N6
Molecular Weight481.43 g/mol
Exact Mass480.16
IUPAC NameN-benzyl-8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine
SMILESClc1cccc(Cl)c1-c1nc2cnc(NCc3ccccc3)nc2n1CCC1CCNCC1
InChIInChI=1S/C25H26Cl2N6/c26-19-7-4-8-20(27)22(19)24-31-21-16-30-25(29-15-18-5-2-1-3-6-18)32-23(21)33(24)14-11-17-9-12-28-13-10-17/h1-8,16-17,28H,9-15H2,(H,29,30,32)
InChIKeyHNOFWGPQTTXRRU-UHFFFAOYSA-N
XLogP5.80
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.43
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-(2,6-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-9-(2-piperidin-4-ylethyl)purin-2-amine
CID 70794263
4-[[[8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-yl]amino]methyl]benzonitrile
CID 58155978
N-benzyl-8-(2,6-dichlorophenyl)-9-[[(3S)-pyrrolidin-3-yl]methyl]purin-2-amine
CID 58155715
N-[(2-chlorophenyl)methyl]-8-(2,3-difluorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine
CID 70794308
2-[2-(4-chlorophenyl)ethyl]-8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purine
CID 58155568
8-(2-chloro-6-fluorophenyl)-N-[(4-fluorophenyl)methyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine
CID 70794257
N-[(2-chlorophenyl)methyl]-8-(4-methylsulfonylphenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine
CID 58155839
8-(4-fluorophenyl)-N-[(2-fluorophenyl)methyl]-9-(2-piperidin-4-ylethyl)purin-2-amine
CID 58155510
4-[2-[(2-chlorophenyl)methylamino]-9-(2-piperidin-4-ylethyl)purin-8-yl]-3-fluorobenzonitrile
CID 58155874
N-[(5-chloro-2-fluorophenyl)methyl]-8-(2,6-dichlorophenyl)-9-(pyrrolidin-3-ylmethyl)purin-2-amine
CID 70794175
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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine?
The IUPAC name of N-benzyl-8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine (CID 58155633) is N-benzyl-8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine.
What is the SMILES notation for N-benzyl-8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine?
The canonical SMILES for N-benzyl-8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine is Clc1cccc(Cl)c1-c1nc2cnc(NCc3ccccc3)nc2n1CCC1CCNCC1.
What is the InChIKey of N-benzyl-8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine?
The InChIKey is HNOFWGPQTTXRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N6/c26-19-7-4-8-20(27)22(19)24-31-21-16-30-25(29-15-18-5-2-1-3-6-18)32-23(21)33(24)14-11-17-9-12-28-13-10-17/h1-8,16-17,28H,9-15H2,(H,29,30,32).
What are the key properties of N-benzyl-8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine?
N-benzyl-8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine has a molecular weight of 481.43 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-amine is sourced from PubChem (CID 58155633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).