N-(1H-benzimidazol-2-ylmethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine

C26H23N9OS — CID 117092227

IUPACN-(1H-benzimidazol-2-ylmethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine
SMILESc1ccc2[nH]c(CNc3nc(-c4ccc(N5CCOCC5)nc4)nc4c3ncn4-c3ccsc3)nc2c1
InChIInChI=1S/C26H23N9OS/c1-2-4-20-19(3-1)30-21(31-20)14-28-25-23-26(35(16-29-23)18-7-12-37-15-18)33-24(32-25)17-5-6-22(27-13-17)34-8-10-36-11-9-34/h1-7,12-13,15-16H,8-11,14H2,(H,30,31)(H,28,32,33)
InChIKeyZUJCHXWKBNJYDB-UHFFFAOYSA-N
MW509.60 g/mol
LogP4.26
Rot. Bonds6

About N-(1H-benzimidazol-2-ylmethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine

N-(1H-benzimidazol-2-ylmethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine (PubChem CID 117092227) has the molecular formula C26H23N9OS and a molecular weight of 509.60 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine
PubChem CID117092227
Molecular FormulaC26H23N9OS
Molecular Weight509.60 g/mol
Exact Mass509.17
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine
SMILESc1ccc2[nH]c(CNc3nc(-c4ccc(N5CCOCC5)nc4)nc4c3ncn4-c3ccsc3)nc2c1
InChIInChI=1S/C26H23N9OS/c1-2-4-20-19(3-1)30-21(31-20)14-28-25-23-26(35(16-29-23)18-7-12-37-15-18)33-24(32-25)17-5-6-22(27-13-17)34-8-10-36-11-9-34/h1-7,12-13,15-16H,8-11,14H2,(H,30,31)(H,28,32,33)
InChIKeyZUJCHXWKBNJYDB-UHFFFAOYSA-N
XLogP4.26
TPSA109.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.60
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine (CID 117092227) is N-(1H-benzimidazol-2-ylmethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine is c1ccc2[nH]c(CNc3nc(-c4ccc(N5CCOCC5)nc4)nc4c3ncn4-c3ccsc3)nc2c1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine?
The InChIKey is ZUJCHXWKBNJYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N9OS/c1-2-4-20-19(3-1)30-21(31-20)14-28-25-23-26(35(16-29-23)18-7-12-37-15-18)33-24(32-25)17-5-6-22(27-13-17)34-8-10-36-11-9-34/h1-7,12-13,15-16H,8-11,14H2,(H,30,31)(H,28,32,33).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine?
N-(1H-benzimidazol-2-ylmethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine has a molecular weight of 509.60 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine is sourced from PubChem (CID 117092227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).