[4-[9-cyclohexyl-6-(2-morpholin-4-ylethylamino)purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

C29H40N8O2 — CID 117078966

IUPAC[4-[9-cyclohexyl-6-(2-morpholin-4-ylethylamino)purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(-c3nc(NCCN4CCOCC4)c4ncn(C5CCCCC5)c4n3)cc2)CC1
InChIInChI=1S/C29H40N8O2/c1-34-13-15-36(16-14-34)29(38)23-9-7-22(8-10-23)26-32-27(30-11-12-35-17-19-39-20-18-35)25-28(33-26)37(21-31-25)24-5-3-2-4-6-24/h7-10,21,24H,2-6,11-20H2,1H3,(H,30,32,33)
InChIKeyWIZZGZZYDKEYJM-UHFFFAOYSA-N
MW532.69 g/mol
LogP3.13
Rot. Bonds7

About [4-[9-cyclohexyl-6-(2-morpholin-4-ylethylamino)purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[9-cyclohexyl-6-(2-morpholin-4-ylethylamino)purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 117078966) has the molecular formula C29H40N8O2 and a molecular weight of 532.69 g/mol. Its IUPAC name is [4-[9-cyclohexyl-6-(2-morpholin-4-ylethylamino)purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[9-cyclohexyl-6-(2-morpholin-4-ylethylamino)purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID117078966
Molecular FormulaC29H40N8O2
Molecular Weight532.69 g/mol
Exact Mass532.33
IUPAC Name[4-[9-cyclohexyl-6-(2-morpholin-4-ylethylamino)purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(-c3nc(NCCN4CCOCC4)c4ncn(C5CCCCC5)c4n3)cc2)CC1
InChIInChI=1S/C29H40N8O2/c1-34-13-15-36(16-14-34)29(38)23-9-7-22(8-10-23)26-32-27(30-11-12-35-17-19-39-20-18-35)25-28(33-26)37(21-31-25)24-5-3-2-4-6-24/h7-10,21,24H,2-6,11-20H2,1H3,(H,30,32,33)
InChIKeyWIZZGZZYDKEYJM-UHFFFAOYSA-N
XLogP3.13
TPSA91.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[9-cyclohexyl-6-(2-morpholin-4-ylethylamino)purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[9-cyclohexyl-6-(2-morpholin-4-ylethylamino)purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 117078966) is [4-[9-cyclohexyl-6-(2-morpholin-4-ylethylamino)purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[9-cyclohexyl-6-(2-morpholin-4-ylethylamino)purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[9-cyclohexyl-6-(2-morpholin-4-ylethylamino)purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc(-c3nc(NCCN4CCOCC4)c4ncn(C5CCCCC5)c4n3)cc2)CC1.
What is the InChIKey of [4-[9-cyclohexyl-6-(2-morpholin-4-ylethylamino)purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is WIZZGZZYDKEYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N8O2/c1-34-13-15-36(16-14-34)29(38)23-9-7-22(8-10-23)26-32-27(30-11-12-35-17-19-39-20-18-35)25-28(33-26)37(21-31-25)24-5-3-2-4-6-24/h7-10,21,24H,2-6,11-20H2,1H3,(H,30,32,33).
What are the key properties of [4-[9-cyclohexyl-6-(2-morpholin-4-ylethylamino)purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[9-cyclohexyl-6-(2-morpholin-4-ylethylamino)purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 532.69 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[9-cyclohexyl-6-(2-morpholin-4-ylethylamino)purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 117078966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).