[4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone

C26H34N8O3 — CID 58285281

IUPAC[4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)N2CCC(n3cnc4c(-c5cccc(O)c5)nc(N5CCOCC5)nc43)CC2)CC1
InChIInChI=1S/C26H34N8O3/c1-30-9-11-33(12-10-30)26(36)32-7-5-20(6-8-32)34-18-27-23-22(19-3-2-4-21(35)17-19)28-25(29-24(23)34)31-13-15-37-16-14-31/h2-4,17-18,20,35H,5-16H2,1H3
InChIKeyNCDYUABDPOCVMC-UHFFFAOYSA-N
MW506.61 g/mol
LogP2.04
Rot. Bonds3

About [4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone

[4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 58285281) has the molecular formula C26H34N8O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is [4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID58285281
Molecular FormulaC26H34N8O3
Molecular Weight506.61 g/mol
Exact Mass506.28
IUPAC Name[4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)N2CCC(n3cnc4c(-c5cccc(O)c5)nc(N5CCOCC5)nc43)CC2)CC1
InChIInChI=1S/C26H34N8O3/c1-30-9-11-33(12-10-30)26(36)32-7-5-20(6-8-32)34-18-27-23-22(19-3-2-4-21(35)17-19)28-25(29-24(23)34)31-13-15-37-16-14-31/h2-4,17-18,20,35H,5-16H2,1H3
InChIKeyNCDYUABDPOCVMC-UHFFFAOYSA-N
XLogP2.04
TPSA103.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone (CID 58285281) is [4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)N2CCC(n3cnc4c(-c5cccc(O)c5)nc(N5CCOCC5)nc43)CC2)CC1.
What is the InChIKey of [4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is NCDYUABDPOCVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O3/c1-30-9-11-33(12-10-30)26(36)32-7-5-20(6-8-32)34-18-27-23-22(19-3-2-4-21(35)17-19)28-25(29-24(23)34)31-13-15-37-16-14-31/h2-4,17-18,20,35H,5-16H2,1H3.
What are the key properties of [4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone?
[4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 506.61 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 58285281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).