2-(1-methyl-3-phenylpyrazol-5-yl)-N-[4-(6-morpholin-4-yl-7H-purin-8-yl)phenyl]acetamide

C27H26N8O2 — CID 163751772

IUPAC2-(1-methyl-3-phenylpyrazol-5-yl)-N-[4-(6-morpholin-4-yl-7H-purin-8-yl)phenyl]acetamide
SMILESCn1nc(-c2ccccc2)cc1CC(=O)Nc1ccc(-c2nc3ncnc(N4CCOCC4)c3[nH]2)cc1
InChIInChI=1S/C27H26N8O2/c1-34-21(15-22(33-34)18-5-3-2-4-6-18)16-23(36)30-20-9-7-19(8-10-20)25-31-24-26(32-25)28-17-29-27(24)35-11-13-37-14-12-35/h2-10,15,17H,11-14,16H2,1H3,(H,30,36)(H,28,29,31,32)
InChIKeyIFQJZOXTXSZFIO-UHFFFAOYSA-N
MW494.56 g/mol
LogP3.44
Rot. Bonds6

About 2-(1-methyl-3-phenylpyrazol-5-yl)-N-[4-(6-morpholin-4-yl-7H-purin-8-yl)phenyl]acetamide

2-(1-methyl-3-phenylpyrazol-5-yl)-N-[4-(6-morpholin-4-yl-7H-purin-8-yl)phenyl]acetamide (PubChem CID 163751772) has the molecular formula C27H26N8O2 and a molecular weight of 494.56 g/mol. Its IUPAC name is 2-(1-methyl-3-phenylpyrazol-5-yl)-N-[4-(6-morpholin-4-yl-7H-purin-8-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(1-methyl-3-phenylpyrazol-5-yl)-N-[4-(6-morpholin-4-yl-7H-purin-8-yl)phenyl]acetamide
PubChem CID163751772
Molecular FormulaC27H26N8O2
Molecular Weight494.56 g/mol
Exact Mass494.22
IUPAC Name2-(1-methyl-3-phenylpyrazol-5-yl)-N-[4-(6-morpholin-4-yl-7H-purin-8-yl)phenyl]acetamide
SMILESCn1nc(-c2ccccc2)cc1CC(=O)Nc1ccc(-c2nc3ncnc(N4CCOCC4)c3[nH]2)cc1
InChIInChI=1S/C27H26N8O2/c1-34-21(15-22(33-34)18-5-3-2-4-6-18)16-23(36)30-20-9-7-19(8-10-20)25-31-24-26(32-25)28-17-29-27(24)35-11-13-37-14-12-35/h2-10,15,17H,11-14,16H2,1H3,(H,30,36)(H,28,29,31,32)
InChIKeyIFQJZOXTXSZFIO-UHFFFAOYSA-N
XLogP3.44
TPSA113.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-3-phenylpyrazol-5-yl)-N-[4-(6-morpholin-4-yl-7H-purin-8-yl)phenyl]acetamide?
The IUPAC name of 2-(1-methyl-3-phenylpyrazol-5-yl)-N-[4-(6-morpholin-4-yl-7H-purin-8-yl)phenyl]acetamide (CID 163751772) is 2-(1-methyl-3-phenylpyrazol-5-yl)-N-[4-(6-morpholin-4-yl-7H-purin-8-yl)phenyl]acetamide.
What is the SMILES notation for 2-(1-methyl-3-phenylpyrazol-5-yl)-N-[4-(6-morpholin-4-yl-7H-purin-8-yl)phenyl]acetamide?
The canonical SMILES for 2-(1-methyl-3-phenylpyrazol-5-yl)-N-[4-(6-morpholin-4-yl-7H-purin-8-yl)phenyl]acetamide is Cn1nc(-c2ccccc2)cc1CC(=O)Nc1ccc(-c2nc3ncnc(N4CCOCC4)c3[nH]2)cc1.
What is the InChIKey of 2-(1-methyl-3-phenylpyrazol-5-yl)-N-[4-(6-morpholin-4-yl-7H-purin-8-yl)phenyl]acetamide?
The InChIKey is IFQJZOXTXSZFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N8O2/c1-34-21(15-22(33-34)18-5-3-2-4-6-18)16-23(36)30-20-9-7-19(8-10-20)25-31-24-26(32-25)28-17-29-27(24)35-11-13-37-14-12-35/h2-10,15,17H,11-14,16H2,1H3,(H,30,36)(H,28,29,31,32).
What are the key properties of 2-(1-methyl-3-phenylpyrazol-5-yl)-N-[4-(6-morpholin-4-yl-7H-purin-8-yl)phenyl]acetamide?
2-(1-methyl-3-phenylpyrazol-5-yl)-N-[4-(6-morpholin-4-yl-7H-purin-8-yl)phenyl]acetamide has a molecular weight of 494.56 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-3-phenylpyrazol-5-yl)-N-[4-(6-morpholin-4-yl-7H-purin-8-yl)phenyl]acetamide is sourced from PubChem (CID 163751772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).