1-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]amino]azetidin-1-yl]-2-methylpropan-1-one

C26H33N9O2 — CID 71819545

IUPAC1-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]amino]azetidin-1-yl]-2-methylpropan-1-one
SMILESCCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(NC3CN(C(=O)C(C)C)C3)n(C)c2n1
InChIInChI=1S/C26H33N9O2/c1-5-20-28-18-8-6-7-9-19(18)35(20)26-30-22-21(23(31-26)33-10-12-37-13-11-33)29-25(32(22)4)27-17-14-34(15-17)24(36)16(2)3/h6-9,16-17H,5,10-15H2,1-4H3,(H,27,29)
InChIKeyCCKGQFBDWRPMPC-UHFFFAOYSA-N
MW503.61 g/mol
LogP2.38
Rot. Bonds6

About 1-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]amino]azetidin-1-yl]-2-methylpropan-1-one

1-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]amino]azetidin-1-yl]-2-methylpropan-1-one (PubChem CID 71819545) has the molecular formula C26H33N9O2 and a molecular weight of 503.61 g/mol. Its IUPAC name is 1-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]amino]azetidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]amino]azetidin-1-yl]-2-methylpropan-1-one
PubChem CID71819545
Molecular FormulaC26H33N9O2
Molecular Weight503.61 g/mol
Exact Mass503.28
IUPAC Name1-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]amino]azetidin-1-yl]-2-methylpropan-1-one
SMILESCCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(NC3CN(C(=O)C(C)C)C3)n(C)c2n1
InChIInChI=1S/C26H33N9O2/c1-5-20-28-18-8-6-7-9-19(18)35(20)26-30-22-21(23(31-26)33-10-12-37-13-11-33)29-25(32(22)4)27-17-14-34(15-17)24(36)16(2)3/h6-9,16-17H,5,10-15H2,1-4H3,(H,27,29)
InChIKeyCCKGQFBDWRPMPC-UHFFFAOYSA-N
XLogP2.38
TPSA106.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.61
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]amino]azetidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]amino]azetidin-1-yl]-2-methylpropan-1-one (CID 71819545) is 1-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]amino]azetidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]amino]azetidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]amino]azetidin-1-yl]-2-methylpropan-1-one is CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(NC3CN(C(=O)C(C)C)C3)n(C)c2n1.
What is the InChIKey of 1-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]amino]azetidin-1-yl]-2-methylpropan-1-one?
The InChIKey is CCKGQFBDWRPMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N9O2/c1-5-20-28-18-8-6-7-9-19(18)35(20)26-30-22-21(23(31-26)33-10-12-37-13-11-33)29-25(32(22)4)27-17-14-34(15-17)24(36)16(2)3/h6-9,16-17H,5,10-15H2,1-4H3,(H,27,29).
What are the key properties of 1-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]amino]azetidin-1-yl]-2-methylpropan-1-one?
1-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]amino]azetidin-1-yl]-2-methylpropan-1-one has a molecular weight of 503.61 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]amino]azetidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 71819545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).