(4-methylpiperazin-1-yl)-[4-[6-(2-morpholin-4-ylethylamino)-9-propan-2-ylpurin-8-yl]phenyl]methanone

C26H36N8O2 — CID 117080045

IUPAC(4-methylpiperazin-1-yl)-[4-[6-(2-morpholin-4-ylethylamino)-9-propan-2-ylpurin-8-yl]phenyl]methanone
SMILESCC(C)n1c(-c2ccc(C(=O)N3CCN(C)CC3)cc2)nc2c(NCCN3CCOCC3)ncnc21
InChIInChI=1S/C26H36N8O2/c1-19(2)34-24(20-4-6-21(7-5-20)26(35)33-12-10-31(3)11-13-33)30-22-23(28-18-29-25(22)34)27-8-9-32-14-16-36-17-15-32/h4-7,18-19H,8-17H2,1-3H3,(H,27,28,29)
InChIKeyLGEYMHZFERVYSH-UHFFFAOYSA-N
MW492.63 g/mol
LogP2.21
Rot. Bonds7

About (4-methylpiperazin-1-yl)-[4-[6-(2-morpholin-4-ylethylamino)-9-propan-2-ylpurin-8-yl]phenyl]methanone

(4-methylpiperazin-1-yl)-[4-[6-(2-morpholin-4-ylethylamino)-9-propan-2-ylpurin-8-yl]phenyl]methanone (PubChem CID 117080045) has the molecular formula C26H36N8O2 and a molecular weight of 492.63 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[4-[6-(2-morpholin-4-ylethylamino)-9-propan-2-ylpurin-8-yl]phenyl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[4-[6-(2-morpholin-4-ylethylamino)-9-propan-2-ylpurin-8-yl]phenyl]methanone
PubChem CID117080045
Molecular FormulaC26H36N8O2
Molecular Weight492.63 g/mol
Exact Mass492.30
IUPAC Name(4-methylpiperazin-1-yl)-[4-[6-(2-morpholin-4-ylethylamino)-9-propan-2-ylpurin-8-yl]phenyl]methanone
SMILESCC(C)n1c(-c2ccc(C(=O)N3CCN(C)CC3)cc2)nc2c(NCCN3CCOCC3)ncnc21
InChIInChI=1S/C26H36N8O2/c1-19(2)34-24(20-4-6-21(7-5-20)26(35)33-12-10-31(3)11-13-33)30-22-23(28-18-29-25(22)34)27-8-9-32-14-16-36-17-15-32/h4-7,18-19H,8-17H2,1-3H3,(H,27,28,29)
InChIKeyLGEYMHZFERVYSH-UHFFFAOYSA-N
XLogP2.21
TPSA91.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 52.21
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-propan-2-ylpurin-8-yl]phenyl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[4-[6-(2-morpholin-4-ylethylamino)-9-propan-2-ylpurin-8-yl]phenyl]methanone (CID 117080045) is (4-methylpiperazin-1-yl)-[4-[6-(2-morpholin-4-ylethylamino)-9-propan-2-ylpurin-8-yl]phenyl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[4-[6-(2-morpholin-4-ylethylamino)-9-propan-2-ylpurin-8-yl]phenyl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[4-[6-(2-morpholin-4-ylethylamino)-9-propan-2-ylpurin-8-yl]phenyl]methanone is CC(C)n1c(-c2ccc(C(=O)N3CCN(C)CC3)cc2)nc2c(NCCN3CCOCC3)ncnc21.
What is the InChIKey of (4-methylpiperazin-1-yl)-[4-[6-(2-morpholin-4-ylethylamino)-9-propan-2-ylpurin-8-yl]phenyl]methanone?
The InChIKey is LGEYMHZFERVYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N8O2/c1-19(2)34-24(20-4-6-21(7-5-20)26(35)33-12-10-31(3)11-13-33)30-22-23(28-18-29-25(22)34)27-8-9-32-14-16-36-17-15-32/h4-7,18-19H,8-17H2,1-3H3,(H,27,28,29).
What are the key properties of (4-methylpiperazin-1-yl)-[4-[6-(2-morpholin-4-ylethylamino)-9-propan-2-ylpurin-8-yl]phenyl]methanone?
(4-methylpiperazin-1-yl)-[4-[6-(2-morpholin-4-ylethylamino)-9-propan-2-ylpurin-8-yl]phenyl]methanone has a molecular weight of 492.63 g/mol, XLogP of 2.21, 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-propan-2-ylpurin-8-yl]phenyl]methanone is sourced from PubChem (CID 117080045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).