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

C29H34N8O2 — CID 117091893

IUPAC(4-methylpiperazin-1-yl)-[4-[6-(2-morpholin-4-ylethylamino)-9-phenylpurin-2-yl]phenyl]methanone
SMILESCN1CCN(C(=O)c2ccc(-c3nc(NCCN4CCOCC4)c4ncn(-c5ccccc5)c4n3)cc2)CC1
InChIInChI=1S/C29H34N8O2/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/h2-10,21H,11-20H2,1H3,(H,30,32,33)
InChIKeyYDCZJALVMNXMNX-UHFFFAOYSA-N
MW526.65 g/mol
LogP2.61
Rot. Bonds7

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

(4-methylpiperazin-1-yl)-[4-[6-(2-morpholin-4-ylethylamino)-9-phenylpurin-2-yl]phenyl]methanone (PubChem CID 117091893) has the molecular formula C29H34N8O2 and a molecular weight of 526.65 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[4-[6-(2-morpholin-4-ylethylamino)-9-phenylpurin-2-yl]phenyl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[4-[6-(2-morpholin-4-ylethylamino)-9-phenylpurin-2-yl]phenyl]methanone
PubChem CID117091893
Molecular FormulaC29H34N8O2
Molecular Weight526.65 g/mol
Exact Mass526.28
IUPAC Name(4-methylpiperazin-1-yl)-[4-[6-(2-morpholin-4-ylethylamino)-9-phenylpurin-2-yl]phenyl]methanone
SMILESCN1CCN(C(=O)c2ccc(-c3nc(NCCN4CCOCC4)c4ncn(-c5ccccc5)c4n3)cc2)CC1
InChIInChI=1S/C29H34N8O2/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/h2-10,21H,11-20H2,1H3,(H,30,32,33)
InChIKeyYDCZJALVMNXMNX-UHFFFAOYSA-N
XLogP2.61
TPSA91.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.65
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[4-[6-(2-morpholin-4-ylethylamino)-9-phenylpurin-2-yl]phenyl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[4-[6-(2-morpholin-4-ylethylamino)-9-phenylpurin-2-yl]phenyl]methanone (CID 117091893) is (4-methylpiperazin-1-yl)-[4-[6-(2-morpholin-4-ylethylamino)-9-phenylpurin-2-yl]phenyl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[4-[6-(2-morpholin-4-ylethylamino)-9-phenylpurin-2-yl]phenyl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[4-[6-(2-morpholin-4-ylethylamino)-9-phenylpurin-2-yl]phenyl]methanone is CN1CCN(C(=O)c2ccc(-c3nc(NCCN4CCOCC4)c4ncn(-c5ccccc5)c4n3)cc2)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[4-[6-(2-morpholin-4-ylethylamino)-9-phenylpurin-2-yl]phenyl]methanone?
The InChIKey is YDCZJALVMNXMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O2/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/h2-10,21H,11-20H2,1H3,(H,30,32,33).
What are the key properties of (4-methylpiperazin-1-yl)-[4-[6-(2-morpholin-4-ylethylamino)-9-phenylpurin-2-yl]phenyl]methanone?
(4-methylpiperazin-1-yl)-[4-[6-(2-morpholin-4-ylethylamino)-9-phenylpurin-2-yl]phenyl]methanone has a molecular weight of 526.65 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[4-[6-(2-morpholin-4-ylethylamino)-9-phenylpurin-2-yl]phenyl]methanone is sourced from PubChem (CID 117091893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).