5-[8-(3-methoxyoxetan-3-yl)-9-methyl-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine

C18H22N8O3 — CID 127048971

IUPAC5-[8-(3-methoxyoxetan-3-yl)-9-methyl-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine
SMILESCOC1(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2C)COC1
InChIInChI=1S/C18H22N8O3/c1-25-14-12(22-16(25)18(27-2)9-29-10-18)15(26-3-5-28-6-4-26)24-13(23-14)11-7-20-17(19)21-8-11/h7-8H,3-6,9-10H2,1-2H3,(H2,19,20,21)
InChIKeyLDNVLEUCPIRSSG-UHFFFAOYSA-N
MW398.43 g/mol
LogP0.11
Rot. Bonds4

About 5-[8-(3-methoxyoxetan-3-yl)-9-methyl-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine

5-[8-(3-methoxyoxetan-3-yl)-9-methyl-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine (PubChem CID 127048971) has the molecular formula C18H22N8O3 and a molecular weight of 398.43 g/mol. Its IUPAC name is 5-[8-(3-methoxyoxetan-3-yl)-9-methyl-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[8-(3-methoxyoxetan-3-yl)-9-methyl-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine
PubChem CID127048971
Molecular FormulaC18H22N8O3
Molecular Weight398.43 g/mol
Exact Mass398.18
IUPAC Name5-[8-(3-methoxyoxetan-3-yl)-9-methyl-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine
SMILESCOC1(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2C)COC1
InChIInChI=1S/C18H22N8O3/c1-25-14-12(22-16(25)18(27-2)9-29-10-18)15(26-3-5-28-6-4-26)24-13(23-14)11-7-20-17(19)21-8-11/h7-8H,3-6,9-10H2,1-2H3,(H2,19,20,21)
InChIKeyLDNVLEUCPIRSSG-UHFFFAOYSA-N
XLogP0.11
TPSA126.33 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.43
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-[8-(3-methoxyoxetan-3-yl)-9-methyl-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine?
The IUPAC name of 5-[8-(3-methoxyoxetan-3-yl)-9-methyl-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine (CID 127048971) is 5-[8-(3-methoxyoxetan-3-yl)-9-methyl-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[8-(3-methoxyoxetan-3-yl)-9-methyl-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[8-(3-methoxyoxetan-3-yl)-9-methyl-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine is COC1(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2C)COC1.
What is the InChIKey of 5-[8-(3-methoxyoxetan-3-yl)-9-methyl-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine?
The InChIKey is LDNVLEUCPIRSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8O3/c1-25-14-12(22-16(25)18(27-2)9-29-10-18)15(26-3-5-28-6-4-26)24-13(23-14)11-7-20-17(19)21-8-11/h7-8H,3-6,9-10H2,1-2H3,(H2,19,20,21).
What are the key properties of 5-[8-(3-methoxyoxetan-3-yl)-9-methyl-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine?
5-[8-(3-methoxyoxetan-3-yl)-9-methyl-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine has a molecular weight of 398.43 g/mol, XLogP of 0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-(3-methoxyoxetan-3-yl)-9-methyl-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 127048971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).