2-hydroxy-2-methyl-1-[3-[[9-methyl-6-morpholin-4-yl-2-(2-propan-2-yl-3a,7a-dihydrobenzimidazol-1-yl)purin-8-yl]methyl]azetidin-1-yl]propan-1-one

C28H38N8O3 — CID 69087816

IUPAC2-hydroxy-2-methyl-1-[3-[[9-methyl-6-morpholin-4-yl-2-(2-propan-2-yl-3a,7a-dihydrobenzimidazol-1-yl)purin-8-yl]methyl]azetidin-1-yl]propan-1-one
SMILESCC(C)C1=NC2C=CC=CC2N1c1nc(N2CCOCC2)c2nc(CC3CN(C(=O)C(C)(C)O)C3)n(C)c2n1
InChIInChI=1S/C28H38N8O3/c1-17(2)23-29-19-8-6-7-9-20(19)36(23)27-31-24-22(25(32-27)34-10-12-39-13-11-34)30-21(33(24)5)14-18-15-35(16-18)26(37)28(3,4)38/h6-9,17-20,38H,10-16H2,1-5H3
InChIKeyIHTVQDSSRIKCGS-UHFFFAOYSA-N
MW534.67 g/mol
LogP1.71
Rot. Bonds6

About 2-hydroxy-2-methyl-1-[3-[[9-methyl-6-morpholin-4-yl-2-(2-propan-2-yl-3a,7a-dihydrobenzimidazol-1-yl)purin-8-yl]methyl]azetidin-1-yl]propan-1-one

2-hydroxy-2-methyl-1-[3-[[9-methyl-6-morpholin-4-yl-2-(2-propan-2-yl-3a,7a-dihydrobenzimidazol-1-yl)purin-8-yl]methyl]azetidin-1-yl]propan-1-one (PubChem CID 69087816) has the molecular formula C28H38N8O3 and a molecular weight of 534.67 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-1-[3-[[9-methyl-6-morpholin-4-yl-2-(2-propan-2-yl-3a,7a-dihydrobenzimidazol-1-yl)purin-8-yl]methyl]azetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-hydroxy-2-methyl-1-[3-[[9-methyl-6-morpholin-4-yl-2-(2-propan-2-yl-3a,7a-dihydrobenzimidazol-1-yl)purin-8-yl]methyl]azetidin-1-yl]propan-1-one
PubChem CID69087816
Molecular FormulaC28H38N8O3
Molecular Weight534.67 g/mol
Exact Mass534.31
IUPAC Name2-hydroxy-2-methyl-1-[3-[[9-methyl-6-morpholin-4-yl-2-(2-propan-2-yl-3a,7a-dihydrobenzimidazol-1-yl)purin-8-yl]methyl]azetidin-1-yl]propan-1-one
SMILESCC(C)C1=NC2C=CC=CC2N1c1nc(N2CCOCC2)c2nc(CC3CN(C(=O)C(C)(C)O)C3)n(C)c2n1
InChIInChI=1S/C28H38N8O3/c1-17(2)23-29-19-8-6-7-9-20(19)36(23)27-31-24-22(25(32-27)34-10-12-39-13-11-34)30-21(33(24)5)14-18-15-35(16-18)26(37)28(3,4)38/h6-9,17-20,38H,10-16H2,1-5H3
InChIKeyIHTVQDSSRIKCGS-UHFFFAOYSA-N
XLogP1.71
TPSA112.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.67
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-hydroxy-2-methyl-1-[3-[[9-methyl-6-morpholin-4-yl-2-(2-propan-2-yl-3a,7a-dihydrobenzimidazol-1-yl)purin-8-yl]methyl]azetidin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-1-[3-[[9-methyl-6-morpholin-4-yl-2-(2-propan-2-yl-3a,7a-dihydrobenzimidazol-1-yl)purin-8-yl]methyl]azetidin-1-yl]propan-1-one?
The IUPAC name of 2-hydroxy-2-methyl-1-[3-[[9-methyl-6-morpholin-4-yl-2-(2-propan-2-yl-3a,7a-dihydrobenzimidazol-1-yl)purin-8-yl]methyl]azetidin-1-yl]propan-1-one (CID 69087816) is 2-hydroxy-2-methyl-1-[3-[[9-methyl-6-morpholin-4-yl-2-(2-propan-2-yl-3a,7a-dihydrobenzimidazol-1-yl)purin-8-yl]methyl]azetidin-1-yl]propan-1-one.
What is the SMILES notation for 2-hydroxy-2-methyl-1-[3-[[9-methyl-6-morpholin-4-yl-2-(2-propan-2-yl-3a,7a-dihydrobenzimidazol-1-yl)purin-8-yl]methyl]azetidin-1-yl]propan-1-one?
The canonical SMILES for 2-hydroxy-2-methyl-1-[3-[[9-methyl-6-morpholin-4-yl-2-(2-propan-2-yl-3a,7a-dihydrobenzimidazol-1-yl)purin-8-yl]methyl]azetidin-1-yl]propan-1-one is CC(C)C1=NC2C=CC=CC2N1c1nc(N2CCOCC2)c2nc(CC3CN(C(=O)C(C)(C)O)C3)n(C)c2n1.
What is the InChIKey of 2-hydroxy-2-methyl-1-[3-[[9-methyl-6-morpholin-4-yl-2-(2-propan-2-yl-3a,7a-dihydrobenzimidazol-1-yl)purin-8-yl]methyl]azetidin-1-yl]propan-1-one?
The InChIKey is IHTVQDSSRIKCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8O3/c1-17(2)23-29-19-8-6-7-9-20(19)36(23)27-31-24-22(25(32-27)34-10-12-39-13-11-34)30-21(33(24)5)14-18-15-35(16-18)26(37)28(3,4)38/h6-9,17-20,38H,10-16H2,1-5H3.
What are the key properties of 2-hydroxy-2-methyl-1-[3-[[9-methyl-6-morpholin-4-yl-2-(2-propan-2-yl-3a,7a-dihydrobenzimidazol-1-yl)purin-8-yl]methyl]azetidin-1-yl]propan-1-one?
2-hydroxy-2-methyl-1-[3-[[9-methyl-6-morpholin-4-yl-2-(2-propan-2-yl-3a,7a-dihydrobenzimidazol-1-yl)purin-8-yl]methyl]azetidin-1-yl]propan-1-one has a molecular weight of 534.67 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-1-[3-[[9-methyl-6-morpholin-4-yl-2-(2-propan-2-yl-3a,7a-dihydrobenzimidazol-1-yl)purin-8-yl]methyl]azetidin-1-yl]propan-1-one is sourced from PubChem (CID 69087816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).