7-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-9-methyl-2-phenyl-8H-purine-8-carbaldehyde

C25H26N6O3 — CID 174656074

IUPAC7-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-9-methyl-2-phenyl-8H-purine-8-carbaldehyde
SMILESCOc1ccccc1N1CCN(C(=O)N2c3cnc(-c4ccccc4)nc3N(C)C2C=O)CC1
InChIInChI=1S/C25H26N6O3/c1-28-22(17-32)31(20-16-26-23(27-24(20)28)18-8-4-3-5-9-18)25(33)30-14-12-29(13-15-30)19-10-6-7-11-21(19)34-2/h3-11,16-17,22H,12-15H2,1-2H3
InChIKeyRUSDXACOXSLPNZ-UHFFFAOYSA-N
MW458.52 g/mol
LogP2.88
Rot. Bonds4

About 7-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-9-methyl-2-phenyl-8H-purine-8-carbaldehyde

7-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-9-methyl-2-phenyl-8H-purine-8-carbaldehyde (PubChem CID 174656074) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is 7-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-9-methyl-2-phenyl-8H-purine-8-carbaldehyde.

Molecular Properties

Compound Name7-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-9-methyl-2-phenyl-8H-purine-8-carbaldehyde
PubChem CID174656074
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Name7-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-9-methyl-2-phenyl-8H-purine-8-carbaldehyde
SMILESCOc1ccccc1N1CCN(C(=O)N2c3cnc(-c4ccccc4)nc3N(C)C2C=O)CC1
InChIInChI=1S/C25H26N6O3/c1-28-22(17-32)31(20-16-26-23(27-24(20)28)18-8-4-3-5-9-18)25(33)30-14-12-29(13-15-30)19-10-6-7-11-21(19)34-2/h3-11,16-17,22H,12-15H2,1-2H3
InChIKeyRUSDXACOXSLPNZ-UHFFFAOYSA-N
XLogP2.88
TPSA82.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 53116428
[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]cyclopropyl]-(4-methylpiperazin-1-yl)methanone
CID 109134181
4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenyl-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
CID 42822200
[4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 42672046
2-phenyl-7-(pyrrolidine-1-carbonyl)-8,9-dihydropurine-8-carbaldehyde
CID 175295136
azepan-1-yl-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]cyclopropyl]methanone
CID 109139041
cyclopentyl-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4084330
(Z)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 46784567
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 889437
(4-benzylpiperazin-1-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 108989464
5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 14053707
[5-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109186297

Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-9-methyl-2-phenyl-8H-purine-8-carbaldehyde?
The IUPAC name of 7-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-9-methyl-2-phenyl-8H-purine-8-carbaldehyde (CID 174656074) is 7-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-9-methyl-2-phenyl-8H-purine-8-carbaldehyde.
What is the SMILES notation for 7-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-9-methyl-2-phenyl-8H-purine-8-carbaldehyde?
The canonical SMILES for 7-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-9-methyl-2-phenyl-8H-purine-8-carbaldehyde is COc1ccccc1N1CCN(C(=O)N2c3cnc(-c4ccccc4)nc3N(C)C2C=O)CC1.
What is the InChIKey of 7-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-9-methyl-2-phenyl-8H-purine-8-carbaldehyde?
The InChIKey is RUSDXACOXSLPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-28-22(17-32)31(20-16-26-23(27-24(20)28)18-8-4-3-5-9-18)25(33)30-14-12-29(13-15-30)19-10-6-7-11-21(19)34-2/h3-11,16-17,22H,12-15H2,1-2H3.
What are the key properties of 7-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-9-methyl-2-phenyl-8H-purine-8-carbaldehyde?
7-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-9-methyl-2-phenyl-8H-purine-8-carbaldehyde has a molecular weight of 458.52 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-9-methyl-2-phenyl-8H-purine-8-carbaldehyde is sourced from PubChem (CID 174656074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).