8-(2-chlorophenyl)-N-[(3-chlorophenyl)methyl]-9-[[(3R)-pyrrolidin-3-yl]methyl]purin-2-amine

C23H22Cl2N6 — CID 58155655

IUPAC8-(2-chlorophenyl)-N-[(3-chlorophenyl)methyl]-9-[[(3R)-pyrrolidin-3-yl]methyl]purin-2-amine
SMILESClc1cccc(CNc2ncc3nc(-c4ccccc4Cl)n(C[C@@H]4CCNC4)c3n2)c1
InChIInChI=1S/C23H22Cl2N6/c24-17-5-3-4-15(10-17)12-27-23-28-13-20-22(30-23)31(14-16-8-9-26-11-16)21(29-20)18-6-1-2-7-19(18)25/h1-7,10,13,16,26H,8-9,11-12,14H2,(H,27,28,30)/t16-/m1/s1
InChIKeyFOUPGFNOSIONAQ-MRXNPFEDSA-N
MW453.38 g/mol
LogP5.02
Rot. Bonds6

About 8-(2-chlorophenyl)-N-[(3-chlorophenyl)methyl]-9-[[(3R)-pyrrolidin-3-yl]methyl]purin-2-amine

8-(2-chlorophenyl)-N-[(3-chlorophenyl)methyl]-9-[[(3R)-pyrrolidin-3-yl]methyl]purin-2-amine (PubChem CID 58155655) has the molecular formula C23H22Cl2N6 and a molecular weight of 453.38 g/mol. Its IUPAC name is 8-(2-chlorophenyl)-N-[(3-chlorophenyl)methyl]-9-[[(3R)-pyrrolidin-3-yl]methyl]purin-2-amine.

Molecular Properties

Compound Name8-(2-chlorophenyl)-N-[(3-chlorophenyl)methyl]-9-[[(3R)-pyrrolidin-3-yl]methyl]purin-2-amine
PubChem CID58155655
Molecular FormulaC23H22Cl2N6
Molecular Weight453.38 g/mol
Exact Mass452.13
IUPAC Name8-(2-chlorophenyl)-N-[(3-chlorophenyl)methyl]-9-[[(3R)-pyrrolidin-3-yl]methyl]purin-2-amine
SMILESClc1cccc(CNc2ncc3nc(-c4ccccc4Cl)n(C[C@@H]4CCNC4)c3n2)c1
InChIInChI=1S/C23H22Cl2N6/c24-17-5-3-4-15(10-17)12-27-23-28-13-20-22(30-23)31(14-16-8-9-26-11-16)21(29-20)18-6-1-2-7-19(18)25/h1-7,10,13,16,26H,8-9,11-12,14H2,(H,27,28,30)/t16-/m1/s1
InChIKeyFOUPGFNOSIONAQ-MRXNPFEDSA-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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Frequently Asked Questions

What is the IUPAC name of 8-(2-chlorophenyl)-N-[(3-chlorophenyl)methyl]-9-[[(3R)-pyrrolidin-3-yl]methyl]purin-2-amine?
The IUPAC name of 8-(2-chlorophenyl)-N-[(3-chlorophenyl)methyl]-9-[[(3R)-pyrrolidin-3-yl]methyl]purin-2-amine (CID 58155655) is 8-(2-chlorophenyl)-N-[(3-chlorophenyl)methyl]-9-[[(3R)-pyrrolidin-3-yl]methyl]purin-2-amine.
What is the SMILES notation for 8-(2-chlorophenyl)-N-[(3-chlorophenyl)methyl]-9-[[(3R)-pyrrolidin-3-yl]methyl]purin-2-amine?
The canonical SMILES for 8-(2-chlorophenyl)-N-[(3-chlorophenyl)methyl]-9-[[(3R)-pyrrolidin-3-yl]methyl]purin-2-amine is Clc1cccc(CNc2ncc3nc(-c4ccccc4Cl)n(C[C@@H]4CCNC4)c3n2)c1.
What is the InChIKey of 8-(2-chlorophenyl)-N-[(3-chlorophenyl)methyl]-9-[[(3R)-pyrrolidin-3-yl]methyl]purin-2-amine?
The InChIKey is FOUPGFNOSIONAQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H22Cl2N6/c24-17-5-3-4-15(10-17)12-27-23-28-13-20-22(30-23)31(14-16-8-9-26-11-16)21(29-20)18-6-1-2-7-19(18)25/h1-7,10,13,16,26H,8-9,11-12,14H2,(H,27,28,30)/t16-/m1/s1.
What are the key properties of 8-(2-chlorophenyl)-N-[(3-chlorophenyl)methyl]-9-[[(3R)-pyrrolidin-3-yl]methyl]purin-2-amine?
8-(2-chlorophenyl)-N-[(3-chlorophenyl)methyl]-9-[[(3R)-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 8-(2-chlorophenyl)-N-[(3-chlorophenyl)methyl]-9-[[(3R)-pyrrolidin-3-yl]methyl]purin-2-amine is sourced from PubChem (CID 58155655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).