2-(2-chloro-6-morpholin-4-yl-7H-purin-8-yl)propan-2-ol;methyl 2-[2-chloro-8-(2-hydroxypropan-2-yl)-6-morpholin-4-ylpurin-9-yl]propanoate

C28H38Cl2N10O6 — CID 158802547

IUPAC2-(2-chloro-6-morpholin-4-yl-7H-purin-8-yl)propan-2-ol;methyl 2-[2-chloro-8-(2-hydroxypropan-2-yl)-6-morpholin-4-ylpurin-9-yl]propanoate
SMILESCC(C)(O)c1nc2nc(Cl)nc(N3CCOCC3)c2[nH]1.COC(=O)C(C)n1c(C(C)(C)O)nc2c(N3CCOCC3)nc(Cl)nc21
InChIInChI=1S/C16H22ClN5O4.C12H16ClN5O2/c1-9(13(23)25-4)22-12-10(18-14(22)16(2,3)24)11(19-15(17)20-12)21-5-7-26-8-6-21;1-12(2,19)10-14-7-8(15-10)16-11(13)17-9(7)18-3-5-20-6-4-18/h9,24H,5-8H2,1-4H3;19H,3-6H2,1-2H3,(H,14,15,16,17)
InChIKeyITRBVITXIHDBAB-UHFFFAOYSA-N
MW681.58 g/mol
LogP2.35
Rot. Bonds6

About 2-(2-chloro-6-morpholin-4-yl-7H-purin-8-yl)propan-2-ol;methyl 2-[2-chloro-8-(2-hydroxypropan-2-yl)-6-morpholin-4-ylpurin-9-yl]propanoate

2-(2-chloro-6-morpholin-4-yl-7H-purin-8-yl)propan-2-ol;methyl 2-[2-chloro-8-(2-hydroxypropan-2-yl)-6-morpholin-4-ylpurin-9-yl]propanoate (PubChem CID 158802547) has the molecular formula C28H38Cl2N10O6 and a molecular weight of 681.58 g/mol. Its IUPAC name is 2-(2-chloro-6-morpholin-4-yl-7H-purin-8-yl)propan-2-ol;methyl 2-[2-chloro-8-(2-hydroxypropan-2-yl)-6-morpholin-4-ylpurin-9-yl]propanoate.

Molecular Properties

Compound Name2-(2-chloro-6-morpholin-4-yl-7H-purin-8-yl)propan-2-ol;methyl 2-[2-chloro-8-(2-hydroxypropan-2-yl)-6-morpholin-4-ylpurin-9-yl]propanoate
PubChem CID158802547
Molecular FormulaC28H38Cl2N10O6
Molecular Weight681.58 g/mol
Exact Mass680.24
IUPAC Name2-(2-chloro-6-morpholin-4-yl-7H-purin-8-yl)propan-2-ol;methyl 2-[2-chloro-8-(2-hydroxypropan-2-yl)-6-morpholin-4-ylpurin-9-yl]propanoate
SMILESCC(C)(O)c1nc2nc(Cl)nc(N3CCOCC3)c2[nH]1.COC(=O)C(C)n1c(C(C)(C)O)nc2c(N3CCOCC3)nc(Cl)nc21
InChIInChI=1S/C16H22ClN5O4.C12H16ClN5O2/c1-9(13(23)25-4)22-12-10(18-14(22)16(2,3)24)11(19-15(17)20-12)21-5-7-26-8-6-21;1-12(2,19)10-14-7-8(15-10)16-11(13)17-9(7)18-3-5-20-6-4-18/h9,24H,5-8H2,1-4H3;19H,3-6H2,1-2H3,(H,14,15,16,17)
InChIKeyITRBVITXIHDBAB-UHFFFAOYSA-N
XLogP2.35
TPSA189.76 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.58
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 2-(2-chloro-6-morpholin-4-yl-7H-purin-8-yl)propan-2-ol;methyl 2-[2-chloro-8-(2-hydroxypropan-2-yl)-6-morpholin-4-ylpurin-9-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-morpholin-4-yl-7H-purin-8-yl)propan-2-ol;methyl 2-[2-chloro-8-(2-hydroxypropan-2-yl)-6-morpholin-4-ylpurin-9-yl]propanoate?
The IUPAC name of 2-(2-chloro-6-morpholin-4-yl-7H-purin-8-yl)propan-2-ol;methyl 2-[2-chloro-8-(2-hydroxypropan-2-yl)-6-morpholin-4-ylpurin-9-yl]propanoate (CID 158802547) is 2-(2-chloro-6-morpholin-4-yl-7H-purin-8-yl)propan-2-ol;methyl 2-[2-chloro-8-(2-hydroxypropan-2-yl)-6-morpholin-4-ylpurin-9-yl]propanoate.
What is the SMILES notation for 2-(2-chloro-6-morpholin-4-yl-7H-purin-8-yl)propan-2-ol;methyl 2-[2-chloro-8-(2-hydroxypropan-2-yl)-6-morpholin-4-ylpurin-9-yl]propanoate?
The canonical SMILES for 2-(2-chloro-6-morpholin-4-yl-7H-purin-8-yl)propan-2-ol;methyl 2-[2-chloro-8-(2-hydroxypropan-2-yl)-6-morpholin-4-ylpurin-9-yl]propanoate is CC(C)(O)c1nc2nc(Cl)nc(N3CCOCC3)c2[nH]1.COC(=O)C(C)n1c(C(C)(C)O)nc2c(N3CCOCC3)nc(Cl)nc21.
What is the InChIKey of 2-(2-chloro-6-morpholin-4-yl-7H-purin-8-yl)propan-2-ol;methyl 2-[2-chloro-8-(2-hydroxypropan-2-yl)-6-morpholin-4-ylpurin-9-yl]propanoate?
The InChIKey is ITRBVITXIHDBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5O4.C12H16ClN5O2/c1-9(13(23)25-4)22-12-10(18-14(22)16(2,3)24)11(19-15(17)20-12)21-5-7-26-8-6-21;1-12(2,19)10-14-7-8(15-10)16-11(13)17-9(7)18-3-5-20-6-4-18/h9,24H,5-8H2,1-4H3;19H,3-6H2,1-2H3,(H,14,15,16,17).
What are the key properties of 2-(2-chloro-6-morpholin-4-yl-7H-purin-8-yl)propan-2-ol;methyl 2-[2-chloro-8-(2-hydroxypropan-2-yl)-6-morpholin-4-ylpurin-9-yl]propanoate?
2-(2-chloro-6-morpholin-4-yl-7H-purin-8-yl)propan-2-ol;methyl 2-[2-chloro-8-(2-hydroxypropan-2-yl)-6-morpholin-4-ylpurin-9-yl]propanoate has a molecular weight of 681.58 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-morpholin-4-yl-7H-purin-8-yl)propan-2-ol;methyl 2-[2-chloro-8-(2-hydroxypropan-2-yl)-6-morpholin-4-ylpurin-9-yl]propanoate is sourced from PubChem (CID 158802547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).