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

C30H25N7O2S — CID 117081301

IUPAC2-(6-morpholin-4-yl-3-pyridinyl)-N-(4-phenoxyphenyl)-9-thiophen-3-ylpurin-6-amine
SMILESc1ccc(Oc2ccc(Nc3nc(-c4ccc(N5CCOCC5)nc4)nc4c3ncn4-c3ccsc3)cc2)cc1
InChIInChI=1S/C30H25N7O2S/c1-2-4-24(5-3-1)39-25-9-7-22(8-10-25)33-29-27-30(37(20-32-27)23-12-17-40-19-23)35-28(34-29)21-6-11-26(31-18-21)36-13-15-38-16-14-36/h1-12,17-20H,13-16H2,(H,33,34,35)
InChIKeyIOZJWDUGPQWXQY-UHFFFAOYSA-N
MW547.64 g/mol
LogP6.31
Rot. Bonds7

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

2-(6-morpholin-4-yl-3-pyridinyl)-N-(4-phenoxyphenyl)-9-thiophen-3-ylpurin-6-amine (PubChem CID 117081301) has the molecular formula C30H25N7O2S and a molecular weight of 547.64 g/mol. Its IUPAC name is 2-(6-morpholin-4-yl-3-pyridinyl)-N-(4-phenoxyphenyl)-9-thiophen-3-ylpurin-6-amine.

Molecular Properties

Compound Name2-(6-morpholin-4-yl-3-pyridinyl)-N-(4-phenoxyphenyl)-9-thiophen-3-ylpurin-6-amine
PubChem CID117081301
Molecular FormulaC30H25N7O2S
Molecular Weight547.64 g/mol
Exact Mass547.18
IUPAC Name2-(6-morpholin-4-yl-3-pyridinyl)-N-(4-phenoxyphenyl)-9-thiophen-3-ylpurin-6-amine
SMILESc1ccc(Oc2ccc(Nc3nc(-c4ccc(N5CCOCC5)nc4)nc4c3ncn4-c3ccsc3)cc2)cc1
InChIInChI=1S/C30H25N7O2S/c1-2-4-24(5-3-1)39-25-9-7-22(8-10-25)33-29-27-30(37(20-32-27)23-12-17-40-19-23)35-28(34-29)21-6-11-26(31-18-21)36-13-15-38-16-14-36/h1-12,17-20H,13-16H2,(H,33,34,35)
InChIKeyIOZJWDUGPQWXQY-UHFFFAOYSA-N
XLogP6.31
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.64
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(6-morpholin-4-yl-3-pyridinyl)-N-(4-phenoxyphenyl)-9-thiophen-3-ylpurin-6-amine?
The IUPAC name of 2-(6-morpholin-4-yl-3-pyridinyl)-N-(4-phenoxyphenyl)-9-thiophen-3-ylpurin-6-amine (CID 117081301) is 2-(6-morpholin-4-yl-3-pyridinyl)-N-(4-phenoxyphenyl)-9-thiophen-3-ylpurin-6-amine.
What is the SMILES notation for 2-(6-morpholin-4-yl-3-pyridinyl)-N-(4-phenoxyphenyl)-9-thiophen-3-ylpurin-6-amine?
The canonical SMILES for 2-(6-morpholin-4-yl-3-pyridinyl)-N-(4-phenoxyphenyl)-9-thiophen-3-ylpurin-6-amine is c1ccc(Oc2ccc(Nc3nc(-c4ccc(N5CCOCC5)nc4)nc4c3ncn4-c3ccsc3)cc2)cc1.
What is the InChIKey of 2-(6-morpholin-4-yl-3-pyridinyl)-N-(4-phenoxyphenyl)-9-thiophen-3-ylpurin-6-amine?
The InChIKey is IOZJWDUGPQWXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N7O2S/c1-2-4-24(5-3-1)39-25-9-7-22(8-10-25)33-29-27-30(37(20-32-27)23-12-17-40-19-23)35-28(34-29)21-6-11-26(31-18-21)36-13-15-38-16-14-36/h1-12,17-20H,13-16H2,(H,33,34,35).
What are the key properties of 2-(6-morpholin-4-yl-3-pyridinyl)-N-(4-phenoxyphenyl)-9-thiophen-3-ylpurin-6-amine?
2-(6-morpholin-4-yl-3-pyridinyl)-N-(4-phenoxyphenyl)-9-thiophen-3-ylpurin-6-amine has a molecular weight of 547.64 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-morpholin-4-yl-3-pyridinyl)-N-(4-phenoxyphenyl)-9-thiophen-3-ylpurin-6-amine is sourced from PubChem (CID 117081301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).