2-(1-benzothiophen-3-yl)-9-phenyl-N-(pyridin-3-ylmethyl)purin-6-amine

C25H18N6S — CID 117091216

IUPAC2-(1-benzothiophen-3-yl)-9-phenyl-N-(pyridin-3-ylmethyl)purin-6-amine
SMILESc1ccc(-n2cnc3c(NCc4cccnc4)nc(-c4csc5ccccc45)nc32)cc1
InChIInChI=1S/C25H18N6S/c1-2-8-18(9-3-1)31-16-28-22-24(27-14-17-7-6-12-26-13-17)29-23(30-25(22)31)20-15-32-21-11-5-4-10-19(20)21/h1-13,15-16H,14H2,(H,27,29,30)
InChIKeyDTCRVNRZMPWQMB-UHFFFAOYSA-N
MW434.53 g/mol
LogP5.70
Rot. Bonds5

About 2-(1-benzothiophen-3-yl)-9-phenyl-N-(pyridin-3-ylmethyl)purin-6-amine

2-(1-benzothiophen-3-yl)-9-phenyl-N-(pyridin-3-ylmethyl)purin-6-amine (PubChem CID 117091216) has the molecular formula C25H18N6S and a molecular weight of 434.53 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-9-phenyl-N-(pyridin-3-ylmethyl)purin-6-amine.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-9-phenyl-N-(pyridin-3-ylmethyl)purin-6-amine
PubChem CID117091216
Molecular FormulaC25H18N6S
Molecular Weight434.53 g/mol
Exact Mass434.13
IUPAC Name2-(1-benzothiophen-3-yl)-9-phenyl-N-(pyridin-3-ylmethyl)purin-6-amine
SMILESc1ccc(-n2cnc3c(NCc4cccnc4)nc(-c4csc5ccccc45)nc32)cc1
InChIInChI=1S/C25H18N6S/c1-2-8-18(9-3-1)31-16-28-22-24(27-14-17-7-6-12-26-13-17)29-23(30-25(22)31)20-15-32-21-11-5-4-10-19(20)21/h1-13,15-16H,14H2,(H,27,29,30)
InChIKeyDTCRVNRZMPWQMB-UHFFFAOYSA-N
XLogP5.70
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.53
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-2-(1-benzothiophen-3-yl)-9-phenylpurin-6-amine
CID 117082013
9-phenyl-6-N-(pyridin-3-ylmethyl)-2-N-pyrimidin-2-ylpurine-2,6-diamine
CID 117080067
6-N-benzyl-9-phenyl-2-N-pyridin-3-ylpurine-2,6-diamine
CID 117083688
8-(1-benzothiophen-3-yl)-N-(pyridin-3-ylmethyl)-7H-purin-6-amine
CID 117088964
1-[2-[2-(1-benzothiophen-3-yl)-6-(benzylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117090977
N-benzyl-2-phenyl-9-thiophen-3-ylpurin-6-amine
CID 117081803
6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurine-2,6-diamine
CID 117089901
N-(pyridin-3-ylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-thiophen-3-ylpurin-6-amine
CID 117083214
2-(1-benzothiophen-3-yl)-N-benzylpyrimidin-4-amine
CID 117083026
2-(1-benzothiophen-3-yl)-9-propan-2-yl-N-(2-thiophen-3-ylethyl)purin-6-amine
CID 59408928
2-fluoro-9-(111C)methyl-N-(pyridin-3-ylmethyl)purin-6-amine
CID 140906921
1-[3-[[9-phenyl-2-(pyridin-3-ylmethylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117092103

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-9-phenyl-N-(pyridin-3-ylmethyl)purin-6-amine?
The IUPAC name of 2-(1-benzothiophen-3-yl)-9-phenyl-N-(pyridin-3-ylmethyl)purin-6-amine (CID 117091216) is 2-(1-benzothiophen-3-yl)-9-phenyl-N-(pyridin-3-ylmethyl)purin-6-amine.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-9-phenyl-N-(pyridin-3-ylmethyl)purin-6-amine?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-9-phenyl-N-(pyridin-3-ylmethyl)purin-6-amine is c1ccc(-n2cnc3c(NCc4cccnc4)nc(-c4csc5ccccc45)nc32)cc1.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-9-phenyl-N-(pyridin-3-ylmethyl)purin-6-amine?
The InChIKey is DTCRVNRZMPWQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N6S/c1-2-8-18(9-3-1)31-16-28-22-24(27-14-17-7-6-12-26-13-17)29-23(30-25(22)31)20-15-32-21-11-5-4-10-19(20)21/h1-13,15-16H,14H2,(H,27,29,30).
What are the key properties of 2-(1-benzothiophen-3-yl)-9-phenyl-N-(pyridin-3-ylmethyl)purin-6-amine?
2-(1-benzothiophen-3-yl)-9-phenyl-N-(pyridin-3-ylmethyl)purin-6-amine has a molecular weight of 434.53 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-9-phenyl-N-(pyridin-3-ylmethyl)purin-6-amine is sourced from PubChem (CID 117091216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).