N-(4-morpholin-4-ylphenyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine

C28H28N8O2S — CID 117080337

IUPACN-(4-morpholin-4-ylphenyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine
SMILESc1cc(-n2cnc3c(Nc4ccc(N5CCOCC5)cc4)nc(-c4ccc(N5CCOCC5)nc4)nc32)cs1
InChIInChI=1S/C28H28N8O2S/c1-6-24(35-10-14-38-15-11-35)29-17-20(1)26-32-27(25-28(33-26)36(19-30-25)23-7-16-39-18-23)31-21-2-4-22(5-3-21)34-8-12-37-13-9-34/h1-7,16-19H,8-15H2,(H,31,32,33)
InChIKeyIDHLCSICQFPTJZ-UHFFFAOYSA-N
MW540.65 g/mol
LogP4.36
Rot. Bonds6

About N-(4-morpholin-4-ylphenyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine

N-(4-morpholin-4-ylphenyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine (PubChem CID 117080337) has the molecular formula C28H28N8O2S and a molecular weight of 540.65 g/mol. Its IUPAC name is N-(4-morpholin-4-ylphenyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine.

Molecular Properties

Compound NameN-(4-morpholin-4-ylphenyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine
PubChem CID117080337
Molecular FormulaC28H28N8O2S
Molecular Weight540.65 g/mol
Exact Mass540.21
IUPAC NameN-(4-morpholin-4-ylphenyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine
SMILESc1cc(-n2cnc3c(Nc4ccc(N5CCOCC5)cc4)nc(-c4ccc(N5CCOCC5)nc4)nc32)cs1
InChIInChI=1S/C28H28N8O2S/c1-6-24(35-10-14-38-15-11-35)29-17-20(1)26-32-27(25-28(33-26)36(19-30-25)23-7-16-39-18-23)31-21-2-4-22(5-3-21)34-8-12-37-13-9-34/h1-7,16-19H,8-15H2,(H,31,32,33)
InChIKeyIDHLCSICQFPTJZ-UHFFFAOYSA-N
XLogP4.36
TPSA93.46 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.65
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-morpholin-4-ylphenyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine?
The IUPAC name of N-(4-morpholin-4-ylphenyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine (CID 117080337) is N-(4-morpholin-4-ylphenyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine.
What is the SMILES notation for N-(4-morpholin-4-ylphenyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine?
The canonical SMILES for N-(4-morpholin-4-ylphenyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine is c1cc(-n2cnc3c(Nc4ccc(N5CCOCC5)cc4)nc(-c4ccc(N5CCOCC5)nc4)nc32)cs1.
What is the InChIKey of N-(4-morpholin-4-ylphenyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine?
The InChIKey is IDHLCSICQFPTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N8O2S/c1-6-24(35-10-14-38-15-11-35)29-17-20(1)26-32-27(25-28(33-26)36(19-30-25)23-7-16-39-18-23)31-21-2-4-22(5-3-21)34-8-12-37-13-9-34/h1-7,16-19H,8-15H2,(H,31,32,33).
What are the key properties of N-(4-morpholin-4-ylphenyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine?
N-(4-morpholin-4-ylphenyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine has a molecular weight of 540.65 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-morpholin-4-ylphenyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-thiophen-3-ylpurin-6-amine is sourced from PubChem (CID 117080337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).