2-[2-(2-aminopyrimidin-5-yl)-9-(2-hydroxyethyl)-6-morpholin-4-ylpurin-8-yl]propan-2-ol

C18H24N8O3 — CID 44545041

IUPAC2-[2-(2-aminopyrimidin-5-yl)-9-(2-hydroxyethyl)-6-morpholin-4-ylpurin-8-yl]propan-2-ol
SMILESCC(C)(O)c1nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc2n1CCO
InChIInChI=1S/C18H24N8O3/c1-18(2,28)16-22-12-14(25-4-7-29-8-5-25)23-13(11-9-20-17(19)21-10-11)24-15(12)26(16)3-6-27/h9-10,27-28H,3-8H2,1-2H3,(H2,19,20,21)
InChIKeyFDDKQQRYIKXUCV-UHFFFAOYSA-N
MW400.44 g/mol
LogP-0.08
Rot. Bonds5

About 2-[2-(2-aminopyrimidin-5-yl)-9-(2-hydroxyethyl)-6-morpholin-4-ylpurin-8-yl]propan-2-ol

2-[2-(2-aminopyrimidin-5-yl)-9-(2-hydroxyethyl)-6-morpholin-4-ylpurin-8-yl]propan-2-ol (PubChem CID 44545041) has the molecular formula C18H24N8O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 2-[2-(2-aminopyrimidin-5-yl)-9-(2-hydroxyethyl)-6-morpholin-4-ylpurin-8-yl]propan-2-ol.

Molecular Properties

Compound Name2-[2-(2-aminopyrimidin-5-yl)-9-(2-hydroxyethyl)-6-morpholin-4-ylpurin-8-yl]propan-2-ol
PubChem CID44545041
Molecular FormulaC18H24N8O3
Molecular Weight400.44 g/mol
Exact Mass400.20
IUPAC Name2-[2-(2-aminopyrimidin-5-yl)-9-(2-hydroxyethyl)-6-morpholin-4-ylpurin-8-yl]propan-2-ol
SMILESCC(C)(O)c1nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc2n1CCO
InChIInChI=1S/C18H24N8O3/c1-18(2,28)16-22-12-14(25-4-7-29-8-5-25)23-13(11-9-20-17(19)21-10-11)24-15(12)26(16)3-6-27/h9-10,27-28H,3-8H2,1-2H3,(H2,19,20,21)
InChIKeyFDDKQQRYIKXUCV-UHFFFAOYSA-N
XLogP-0.08
TPSA148.33 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.44
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminopyrimidin-5-yl)-9-(2-hydroxyethyl)-6-morpholin-4-ylpurin-8-yl]propan-2-ol?
The IUPAC name of 2-[2-(2-aminopyrimidin-5-yl)-9-(2-hydroxyethyl)-6-morpholin-4-ylpurin-8-yl]propan-2-ol (CID 44545041) is 2-[2-(2-aminopyrimidin-5-yl)-9-(2-hydroxyethyl)-6-morpholin-4-ylpurin-8-yl]propan-2-ol.
What is the SMILES notation for 2-[2-(2-aminopyrimidin-5-yl)-9-(2-hydroxyethyl)-6-morpholin-4-ylpurin-8-yl]propan-2-ol?
The canonical SMILES for 2-[2-(2-aminopyrimidin-5-yl)-9-(2-hydroxyethyl)-6-morpholin-4-ylpurin-8-yl]propan-2-ol is CC(C)(O)c1nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc2n1CCO.
What is the InChIKey of 2-[2-(2-aminopyrimidin-5-yl)-9-(2-hydroxyethyl)-6-morpholin-4-ylpurin-8-yl]propan-2-ol?
The InChIKey is FDDKQQRYIKXUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N8O3/c1-18(2,28)16-22-12-14(25-4-7-29-8-5-25)23-13(11-9-20-17(19)21-10-11)24-15(12)26(16)3-6-27/h9-10,27-28H,3-8H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-[2-(2-aminopyrimidin-5-yl)-9-(2-hydroxyethyl)-6-morpholin-4-ylpurin-8-yl]propan-2-ol?
2-[2-(2-aminopyrimidin-5-yl)-9-(2-hydroxyethyl)-6-morpholin-4-ylpurin-8-yl]propan-2-ol has a molecular weight of 400.44 g/mol, XLogP of -0.08, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminopyrimidin-5-yl)-9-(2-hydroxyethyl)-6-morpholin-4-ylpurin-8-yl]propan-2-ol is sourced from PubChem (CID 44545041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).