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

C19H26N8O3 — CID 44544943

IUPAC2-[2-(2-amino-4-methylpyrimidin-5-yl)-9-(2-hydroxyethyl)-6-morpholin-4-ylpurin-8-yl]propan-2-ol
SMILESCc1nc(N)ncc1-c1nc(N2CCOCC2)c2nc(C(C)(C)O)n(CCO)c2n1
InChIInChI=1S/C19H26N8O3/c1-11-12(10-21-18(20)22-11)14-24-15(26-5-8-30-9-6-26)13-16(25-14)27(4-7-28)17(23-13)19(2,3)29/h10,28-29H,4-9H2,1-3H3,(H2,20,21,22)
InChIKeyMJKNDQVAWMECBQ-UHFFFAOYSA-N
MW414.47 g/mol
LogP0.23
Rot. Bonds5

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

2-[2-(2-amino-4-methylpyrimidin-5-yl)-9-(2-hydroxyethyl)-6-morpholin-4-ylpurin-8-yl]propan-2-ol (PubChem CID 44544943) has the molecular formula C19H26N8O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 2-[2-(2-amino-4-methylpyrimidin-5-yl)-9-(2-hydroxyethyl)-6-morpholin-4-ylpurin-8-yl]propan-2-ol.

Molecular Properties

Compound Name2-[2-(2-amino-4-methylpyrimidin-5-yl)-9-(2-hydroxyethyl)-6-morpholin-4-ylpurin-8-yl]propan-2-ol
PubChem CID44544943
Molecular FormulaC19H26N8O3
Molecular Weight414.47 g/mol
Exact Mass414.21
IUPAC Name2-[2-(2-amino-4-methylpyrimidin-5-yl)-9-(2-hydroxyethyl)-6-morpholin-4-ylpurin-8-yl]propan-2-ol
SMILESCc1nc(N)ncc1-c1nc(N2CCOCC2)c2nc(C(C)(C)O)n(CCO)c2n1
InChIInChI=1S/C19H26N8O3/c1-11-12(10-21-18(20)22-11)14-24-15(26-5-8-30-9-6-26)13-16(25-14)27(4-7-28)17(23-13)19(2,3)29/h10,28-29H,4-9H2,1-3H3,(H2,20,21,22)
InChIKeyMJKNDQVAWMECBQ-UHFFFAOYSA-N
XLogP0.23
TPSA148.33 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.47
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-amino-4-methylpyrimidin-5-yl)-9-(2-hydroxyethyl)-6-morpholin-4-ylpurin-8-yl]propan-2-ol?
The IUPAC name of 2-[2-(2-amino-4-methylpyrimidin-5-yl)-9-(2-hydroxyethyl)-6-morpholin-4-ylpurin-8-yl]propan-2-ol (CID 44544943) is 2-[2-(2-amino-4-methylpyrimidin-5-yl)-9-(2-hydroxyethyl)-6-morpholin-4-ylpurin-8-yl]propan-2-ol.
What is the SMILES notation for 2-[2-(2-amino-4-methylpyrimidin-5-yl)-9-(2-hydroxyethyl)-6-morpholin-4-ylpurin-8-yl]propan-2-ol?
The canonical SMILES for 2-[2-(2-amino-4-methylpyrimidin-5-yl)-9-(2-hydroxyethyl)-6-morpholin-4-ylpurin-8-yl]propan-2-ol is Cc1nc(N)ncc1-c1nc(N2CCOCC2)c2nc(C(C)(C)O)n(CCO)c2n1.
What is the InChIKey of 2-[2-(2-amino-4-methylpyrimidin-5-yl)-9-(2-hydroxyethyl)-6-morpholin-4-ylpurin-8-yl]propan-2-ol?
The InChIKey is MJKNDQVAWMECBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N8O3/c1-11-12(10-21-18(20)22-11)14-24-15(26-5-8-30-9-6-26)13-16(25-14)27(4-7-28)17(23-13)19(2,3)29/h10,28-29H,4-9H2,1-3H3,(H2,20,21,22).
What are the key properties of 2-[2-(2-amino-4-methylpyrimidin-5-yl)-9-(2-hydroxyethyl)-6-morpholin-4-ylpurin-8-yl]propan-2-ol?
2-[2-(2-amino-4-methylpyrimidin-5-yl)-9-(2-hydroxyethyl)-6-morpholin-4-ylpurin-8-yl]propan-2-ol has a molecular weight of 414.47 g/mol, XLogP of 0.23, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-amino-4-methylpyrimidin-5-yl)-9-(2-hydroxyethyl)-6-morpholin-4-ylpurin-8-yl]propan-2-ol is sourced from PubChem (CID 44544943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).