4-[2-chloro-9-(oxan-2-yl)-8-[(3-piperazin-1-ylazetidin-1-yl)methyl]purin-6-yl]morpholine

C22H33ClN8O2 — CID 150914174

IUPAC4-[2-chloro-9-(oxan-2-yl)-8-[(3-piperazin-1-ylazetidin-1-yl)methyl]purin-6-yl]morpholine
SMILESClc1nc(N2CCOCC2)c2nc(CN3CC(N4CCNCC4)C3)n(C3CCCCO3)c2n1
InChIInChI=1S/C22H33ClN8O2/c23-22-26-20(30-8-11-32-12-9-30)19-21(27-22)31(18-3-1-2-10-33-18)17(25-19)15-28-13-16(14-28)29-6-4-24-5-7-29/h16,18,24H,1-15H2
InChIKeyLCPXZVGLGOURQM-UHFFFAOYSA-N
MW477.01 g/mol
LogP1.10
Rot. Bonds5

About 4-[2-chloro-9-(oxan-2-yl)-8-[(3-piperazin-1-ylazetidin-1-yl)methyl]purin-6-yl]morpholine

4-[2-chloro-9-(oxan-2-yl)-8-[(3-piperazin-1-ylazetidin-1-yl)methyl]purin-6-yl]morpholine (PubChem CID 150914174) has the molecular formula C22H33ClN8O2 and a molecular weight of 477.01 g/mol. Its IUPAC name is 4-[2-chloro-9-(oxan-2-yl)-8-[(3-piperazin-1-ylazetidin-1-yl)methyl]purin-6-yl]morpholine.

Molecular Properties

Compound Name4-[2-chloro-9-(oxan-2-yl)-8-[(3-piperazin-1-ylazetidin-1-yl)methyl]purin-6-yl]morpholine
PubChem CID150914174
Molecular FormulaC22H33ClN8O2
Molecular Weight477.01 g/mol
Exact Mass476.24
IUPAC Name4-[2-chloro-9-(oxan-2-yl)-8-[(3-piperazin-1-ylazetidin-1-yl)methyl]purin-6-yl]morpholine
SMILESClc1nc(N2CCOCC2)c2nc(CN3CC(N4CCNCC4)C3)n(C3CCCCO3)c2n1
InChIInChI=1S/C22H33ClN8O2/c23-22-26-20(30-8-11-32-12-9-30)19-21(27-22)31(18-3-1-2-10-33-18)17(25-19)15-28-13-16(14-28)29-6-4-24-5-7-29/h16,18,24H,1-15H2
InChIKeyLCPXZVGLGOURQM-UHFFFAOYSA-N
XLogP1.10
TPSA83.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.01
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[2-chloro-9-methyl-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine
CID 59603495
4-[2-chloro-9-[2-(oxan-2-yl)ethyl]purin-6-yl]morpholine
CID 141233569
(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methanol
CID 58439142
4-[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl]-6,6-dimethylpiperazin-2-one
CID 58439193
4-(2-chloro-9-methyl-8-piperidin-4-yloxypurin-6-yl)morpholine
CID 122502463
8-[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 58439160
4-(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)morpholine
CID 168921312
4-[2-chloro-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-9-ethylpurin-6-yl]morpholine
CID 58439201
(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 122597664
[4-[(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)methyl]piperazin-1-yl]methanesulfinic acid
CID 174631488
2-[4-[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl]piperazin-1-yl]-2-methylpropanamide
CID 58439145
4-[2-chloro-9-methyl-8-[1-(oxan-4-yl)piperidin-4-yl]oxypurin-6-yl]morpholine
CID 58054337

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-9-(oxan-2-yl)-8-[(3-piperazin-1-ylazetidin-1-yl)methyl]purin-6-yl]morpholine?
The IUPAC name of 4-[2-chloro-9-(oxan-2-yl)-8-[(3-piperazin-1-ylazetidin-1-yl)methyl]purin-6-yl]morpholine (CID 150914174) is 4-[2-chloro-9-(oxan-2-yl)-8-[(3-piperazin-1-ylazetidin-1-yl)methyl]purin-6-yl]morpholine.
What is the SMILES notation for 4-[2-chloro-9-(oxan-2-yl)-8-[(3-piperazin-1-ylazetidin-1-yl)methyl]purin-6-yl]morpholine?
The canonical SMILES for 4-[2-chloro-9-(oxan-2-yl)-8-[(3-piperazin-1-ylazetidin-1-yl)methyl]purin-6-yl]morpholine is Clc1nc(N2CCOCC2)c2nc(CN3CC(N4CCNCC4)C3)n(C3CCCCO3)c2n1.
What is the InChIKey of 4-[2-chloro-9-(oxan-2-yl)-8-[(3-piperazin-1-ylazetidin-1-yl)methyl]purin-6-yl]morpholine?
The InChIKey is LCPXZVGLGOURQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClN8O2/c23-22-26-20(30-8-11-32-12-9-30)19-21(27-22)31(18-3-1-2-10-33-18)17(25-19)15-28-13-16(14-28)29-6-4-24-5-7-29/h16,18,24H,1-15H2.
What are the key properties of 4-[2-chloro-9-(oxan-2-yl)-8-[(3-piperazin-1-ylazetidin-1-yl)methyl]purin-6-yl]morpholine?
4-[2-chloro-9-(oxan-2-yl)-8-[(3-piperazin-1-ylazetidin-1-yl)methyl]purin-6-yl]morpholine has a molecular weight of 477.01 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-9-(oxan-2-yl)-8-[(3-piperazin-1-ylazetidin-1-yl)methyl]purin-6-yl]morpholine is sourced from PubChem (CID 150914174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).