2-(4-morpholin-4-ylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurin-6-amine

C24H28N8OS — CID 117079675

IUPAC2-(4-morpholin-4-ylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurin-6-amine
SMILESc1cncc(CNc2nc(N3CCC(N4CCOCC4)CC3)nc3c2ncn3-c2ccsc2)c1
InChIInChI=1S/C24H28N8OS/c1-2-18(14-25-6-1)15-26-22-21-23(32(17-27-21)20-5-13-34-16-20)29-24(28-22)31-7-3-19(4-8-31)30-9-11-33-12-10-30/h1-2,5-6,13-14,16-17,19H,3-4,7-12,15H2,(H,26,28,29)
InChIKeyVYEKBJZPLHWVJB-UHFFFAOYSA-N
MW476.61 g/mol
LogP3.19
Rot. Bonds6

About 2-(4-morpholin-4-ylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurin-6-amine

2-(4-morpholin-4-ylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurin-6-amine (PubChem CID 117079675) has the molecular formula C24H28N8OS and a molecular weight of 476.61 g/mol. Its IUPAC name is 2-(4-morpholin-4-ylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurin-6-amine.

Molecular Properties

Compound Name2-(4-morpholin-4-ylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurin-6-amine
PubChem CID117079675
Molecular FormulaC24H28N8OS
Molecular Weight476.61 g/mol
Exact Mass476.21
IUPAC Name2-(4-morpholin-4-ylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurin-6-amine
SMILESc1cncc(CNc2nc(N3CCC(N4CCOCC4)CC3)nc3c2ncn3-c2ccsc2)c1
InChIInChI=1S/C24H28N8OS/c1-2-18(14-25-6-1)15-26-22-21-23(32(17-27-21)20-5-13-34-16-20)29-24(28-22)31-7-3-19(4-8-31)30-9-11-33-12-10-30/h1-2,5-6,13-14,16-17,19H,3-4,7-12,15H2,(H,26,28,29)
InChIKeyVYEKBJZPLHWVJB-UHFFFAOYSA-N
XLogP3.19
TPSA84.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(4-morpholin-4-ylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurin-6-amine?
The IUPAC name of 2-(4-morpholin-4-ylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurin-6-amine (CID 117079675) is 2-(4-morpholin-4-ylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurin-6-amine.
What is the SMILES notation for 2-(4-morpholin-4-ylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurin-6-amine?
The canonical SMILES for 2-(4-morpholin-4-ylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurin-6-amine is c1cncc(CNc2nc(N3CCC(N4CCOCC4)CC3)nc3c2ncn3-c2ccsc2)c1.
What is the InChIKey of 2-(4-morpholin-4-ylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurin-6-amine?
The InChIKey is VYEKBJZPLHWVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8OS/c1-2-18(14-25-6-1)15-26-22-21-23(32(17-27-21)20-5-13-34-16-20)29-24(28-22)31-7-3-19(4-8-31)30-9-11-33-12-10-30/h1-2,5-6,13-14,16-17,19H,3-4,7-12,15H2,(H,26,28,29).
What are the key properties of 2-(4-morpholin-4-ylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurin-6-amine?
2-(4-morpholin-4-ylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurin-6-amine has a molecular weight of 476.61 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-morpholin-4-ylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurin-6-amine is sourced from PubChem (CID 117079675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).