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

C21H20Cl2N6S — CID 25013853

IUPAC8-(2,6-dichlorophenyl)-9-[[(3S)-pyrrolidin-3-yl]methyl]-N-(thiophen-2-ylmethyl)purin-2-amine
SMILESClc1cccc(Cl)c1-c1nc2cnc(NCc3cccs3)nc2n1C[C@H]1CCNC1
InChIInChI=1S/C21H20Cl2N6S/c22-15-4-1-5-16(23)18(15)20-27-17-11-26-21(25-10-14-3-2-8-30-14)28-19(17)29(20)12-13-6-7-24-9-13/h1-5,8,11,13,24H,6-7,9-10,12H2,(H,25,26,28)/t13-/m0/s1
InChIKeyQRNAEQVAIHRDHQ-ZDUSSCGKSA-N
MW459.41 g/mol
LogP5.08
Rot. Bonds6

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

8-(2,6-dichlorophenyl)-9-[[(3S)-pyrrolidin-3-yl]methyl]-N-(thiophen-2-ylmethyl)purin-2-amine (PubChem CID 25013853) has the molecular formula C21H20Cl2N6S and a molecular weight of 459.41 g/mol. Its IUPAC name is 8-(2,6-dichlorophenyl)-9-[[(3S)-pyrrolidin-3-yl]methyl]-N-(thiophen-2-ylmethyl)purin-2-amine.

Molecular Properties

Compound Name8-(2,6-dichlorophenyl)-9-[[(3S)-pyrrolidin-3-yl]methyl]-N-(thiophen-2-ylmethyl)purin-2-amine
PubChem CID25013853
Molecular FormulaC21H20Cl2N6S
Molecular Weight459.41 g/mol
Exact Mass458.08
IUPAC Name8-(2,6-dichlorophenyl)-9-[[(3S)-pyrrolidin-3-yl]methyl]-N-(thiophen-2-ylmethyl)purin-2-amine
SMILESClc1cccc(Cl)c1-c1nc2cnc(NCc3cccs3)nc2n1C[C@H]1CCNC1
InChIInChI=1S/C21H20Cl2N6S/c22-15-4-1-5-16(23)18(15)20-27-17-11-26-21(25-10-14-3-2-8-30-14)28-19(17)29(20)12-13-6-7-24-9-13/h1-5,8,11,13,24H,6-7,9-10,12H2,(H,25,26,28)/t13-/m0/s1
InChIKeyQRNAEQVAIHRDHQ-ZDUSSCGKSA-N
XLogP5.08
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.41
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(2,6-dichlorophenyl)-9-[[(3S)-pyrrolidin-3-yl]methyl]-N-(thiophen-2-ylmethyl)purin-2-amine?
The IUPAC name of 8-(2,6-dichlorophenyl)-9-[[(3S)-pyrrolidin-3-yl]methyl]-N-(thiophen-2-ylmethyl)purin-2-amine (CID 25013853) is 8-(2,6-dichlorophenyl)-9-[[(3S)-pyrrolidin-3-yl]methyl]-N-(thiophen-2-ylmethyl)purin-2-amine.
What is the SMILES notation for 8-(2,6-dichlorophenyl)-9-[[(3S)-pyrrolidin-3-yl]methyl]-N-(thiophen-2-ylmethyl)purin-2-amine?
The canonical SMILES for 8-(2,6-dichlorophenyl)-9-[[(3S)-pyrrolidin-3-yl]methyl]-N-(thiophen-2-ylmethyl)purin-2-amine is Clc1cccc(Cl)c1-c1nc2cnc(NCc3cccs3)nc2n1C[C@H]1CCNC1.
What is the InChIKey of 8-(2,6-dichlorophenyl)-9-[[(3S)-pyrrolidin-3-yl]methyl]-N-(thiophen-2-ylmethyl)purin-2-amine?
The InChIKey is QRNAEQVAIHRDHQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20Cl2N6S/c22-15-4-1-5-16(23)18(15)20-27-17-11-26-21(25-10-14-3-2-8-30-14)28-19(17)29(20)12-13-6-7-24-9-13/h1-5,8,11,13,24H,6-7,9-10,12H2,(H,25,26,28)/t13-/m0/s1.
What are the key properties of 8-(2,6-dichlorophenyl)-9-[[(3S)-pyrrolidin-3-yl]methyl]-N-(thiophen-2-ylmethyl)purin-2-amine?
8-(2,6-dichlorophenyl)-9-[[(3S)-pyrrolidin-3-yl]methyl]-N-(thiophen-2-ylmethyl)purin-2-amine has a molecular weight of 459.41 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-dichlorophenyl)-9-[[(3S)-pyrrolidin-3-yl]methyl]-N-(thiophen-2-ylmethyl)purin-2-amine is sourced from PubChem (CID 25013853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).