N-benzyl-8-(2,6-dichlorophenyl)-9-[[(3S)-pyrrolidin-3-yl]methyl]purin-2-amine

C23H22Cl2N6 — CID 58155715

IUPACN-benzyl-8-(2,6-dichlorophenyl)-9-[[(3S)-pyrrolidin-3-yl]methyl]purin-2-amine
SMILESClc1cccc(Cl)c1-c1nc2cnc(NCc3ccccc3)nc2n1C[C@H]1CCNC1
InChIInChI=1S/C23H22Cl2N6/c24-17-7-4-8-18(25)20(17)22-29-19-13-28-23(27-12-15-5-2-1-3-6-15)30-21(19)31(22)14-16-9-10-26-11-16/h1-8,13,16,26H,9-12,14H2,(H,27,28,30)/t16-/m0/s1
InChIKeyRYBQALLKRBUDRK-INIZCTEOSA-N
MW453.38 g/mol
LogP5.02
Rot. Bonds6

About N-benzyl-8-(2,6-dichlorophenyl)-9-[[(3S)-pyrrolidin-3-yl]methyl]purin-2-amine

N-benzyl-8-(2,6-dichlorophenyl)-9-[[(3S)-pyrrolidin-3-yl]methyl]purin-2-amine (PubChem CID 58155715) has the molecular formula C23H22Cl2N6 and a molecular weight of 453.38 g/mol. Its IUPAC name is N-benzyl-8-(2,6-dichlorophenyl)-9-[[(3S)-pyrrolidin-3-yl]methyl]purin-2-amine.

Molecular Properties

Compound NameN-benzyl-8-(2,6-dichlorophenyl)-9-[[(3S)-pyrrolidin-3-yl]methyl]purin-2-amine
PubChem CID58155715
Molecular FormulaC23H22Cl2N6
Molecular Weight453.38 g/mol
Exact Mass452.13
IUPAC NameN-benzyl-8-(2,6-dichlorophenyl)-9-[[(3S)-pyrrolidin-3-yl]methyl]purin-2-amine
SMILESClc1cccc(Cl)c1-c1nc2cnc(NCc3ccccc3)nc2n1C[C@H]1CCNC1
InChIInChI=1S/C23H22Cl2N6/c24-17-7-4-8-18(25)20(17)22-29-19-13-28-23(27-12-15-5-2-1-3-6-15)30-21(19)31(22)14-16-9-10-26-11-16/h1-8,13,16,26H,9-12,14H2,(H,27,28,30)/t16-/m0/s1
InChIKeyRYBQALLKRBUDRK-INIZCTEOSA-N
XLogP5.02
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.38
LogP ≤ 55.02
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-(2-piperidin-4-ylethyl)purin-2-amine
CID 58155633
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
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-[(1S)-1-phenylethyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine
CID 70794272
8-(2,6-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-9-(2-piperidin-4-ylethyl)purin-2-amine
CID 70794263
8-(2-chlorophenyl)-N-[(3,5-dichlorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine
CID 58155762
8-(2-chloro-6-methylphenyl)-N-[(2-fluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine
CID 143663012
4-[[[8-(2,6-dichlorophenyl)-9-(2-piperidin-4-ylethyl)purin-2-yl]amino]methyl]benzonitrile
CID 58155978
8-(2-chlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine
CID 58155611

Frequently Asked Questions

What is the IUPAC name of N-benzyl-8-(2,6-dichlorophenyl)-9-[[(3S)-pyrrolidin-3-yl]methyl]purin-2-amine?
The IUPAC name of N-benzyl-8-(2,6-dichlorophenyl)-9-[[(3S)-pyrrolidin-3-yl]methyl]purin-2-amine (CID 58155715) is N-benzyl-8-(2,6-dichlorophenyl)-9-[[(3S)-pyrrolidin-3-yl]methyl]purin-2-amine.
What is the SMILES notation for N-benzyl-8-(2,6-dichlorophenyl)-9-[[(3S)-pyrrolidin-3-yl]methyl]purin-2-amine?
The canonical SMILES for N-benzyl-8-(2,6-dichlorophenyl)-9-[[(3S)-pyrrolidin-3-yl]methyl]purin-2-amine is Clc1cccc(Cl)c1-c1nc2cnc(NCc3ccccc3)nc2n1C[C@H]1CCNC1.
What is the InChIKey of N-benzyl-8-(2,6-dichlorophenyl)-9-[[(3S)-pyrrolidin-3-yl]methyl]purin-2-amine?
The InChIKey is RYBQALLKRBUDRK-INIZCTEOSA-N. The full InChI is InChI=1S/C23H22Cl2N6/c24-17-7-4-8-18(25)20(17)22-29-19-13-28-23(27-12-15-5-2-1-3-6-15)30-21(19)31(22)14-16-9-10-26-11-16/h1-8,13,16,26H,9-12,14H2,(H,27,28,30)/t16-/m0/s1.
What are the key properties of N-benzyl-8-(2,6-dichlorophenyl)-9-[[(3S)-pyrrolidin-3-yl]methyl]purin-2-amine?
N-benzyl-8-(2,6-dichlorophenyl)-9-[[(3S)-pyrrolidin-3-yl]methyl]purin-2-amine has a molecular weight of 453.38 g/mol, XLogP of 5.02, 6 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-[[(3S)-pyrrolidin-3-yl]methyl]purin-2-amine is sourced from PubChem (CID 58155715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).