3-methyl-2-[(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)amino]butan-1-ol

C17H28N6O2 — CID 11002554

IUPAC3-methyl-2-[(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)amino]butan-1-ol
SMILESCC(C)C(CO)Nc1nc(N2CCOCC2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C17H28N6O2/c1-11(2)13(9-24)19-17-20-15(22-5-7-25-8-6-22)14-16(21-17)23(10-18-14)12(3)4/h10-13,24H,5-9H2,1-4H3,(H,19,20,21)
InChIKeySQJQUSBKROIYOB-UHFFFAOYSA-N
MW348.45 g/mol
LogP1.67
Rot. Bonds6

About 3-methyl-2-[(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)amino]butan-1-ol

3-methyl-2-[(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)amino]butan-1-ol (PubChem CID 11002554) has the molecular formula C17H28N6O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 3-methyl-2-[(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)amino]butan-1-ol.

Molecular Properties

Compound Name3-methyl-2-[(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)amino]butan-1-ol
PubChem CID11002554
Molecular FormulaC17H28N6O2
Molecular Weight348.45 g/mol
Exact Mass348.23
IUPAC Name3-methyl-2-[(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)amino]butan-1-ol
SMILESCC(C)C(CO)Nc1nc(N2CCOCC2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C17H28N6O2/c1-11(2)13(9-24)19-17-20-15(22-5-7-25-8-6-22)14-16(21-17)23(10-18-14)12(3)4/h10-13,24H,5-9H2,1-4H3,(H,19,20,21)
InChIKeySQJQUSBKROIYOB-UHFFFAOYSA-N
XLogP1.67
TPSA88.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)amino]butan-1-ol?
The IUPAC name of 3-methyl-2-[(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)amino]butan-1-ol (CID 11002554) is 3-methyl-2-[(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)amino]butan-1-ol.
What is the SMILES notation for 3-methyl-2-[(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)amino]butan-1-ol?
The canonical SMILES for 3-methyl-2-[(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)amino]butan-1-ol is CC(C)C(CO)Nc1nc(N2CCOCC2)c2ncn(C(C)C)c2n1.
What is the InChIKey of 3-methyl-2-[(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)amino]butan-1-ol?
The InChIKey is SQJQUSBKROIYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O2/c1-11(2)13(9-24)19-17-20-15(22-5-7-25-8-6-22)14-16(21-17)23(10-18-14)12(3)4/h10-13,24H,5-9H2,1-4H3,(H,19,20,21).
What are the key properties of 3-methyl-2-[(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)amino]butan-1-ol?
3-methyl-2-[(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)amino]butan-1-ol has a molecular weight of 348.45 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)amino]butan-1-ol is sourced from PubChem (CID 11002554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).