N-(4-butan-2-ylphenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide

C27H35N7O4 — CID 135421366

IUPACN-(4-butan-2-ylphenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide
SMILESCCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc(C(C)CC)cc4)nn3C)nc2n(CCC)c1=O
InChIInChI=1S/C27H35N7O4/c1-6-13-33-25-23(26(36)34(14-7-2)27(33)37)29-24(30-25)20-15-22(31-32(20)5)38-16-21(35)28-19-11-9-18(10-12-19)17(4)8-3/h9-12,15,17H,6-8,13-14,16H2,1-5H3,(H,28,35)(H,29,30)
InChIKeyUYTPKHBTYXOYDK-UHFFFAOYSA-N
MW521.62 g/mol
LogP3.64
Rot. Bonds11

About N-(4-butan-2-ylphenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide

N-(4-butan-2-ylphenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide (PubChem CID 135421366) has the molecular formula C27H35N7O4 and a molecular weight of 521.62 g/mol. Its IUPAC name is N-(4-butan-2-ylphenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide.

Molecular Properties

Compound NameN-(4-butan-2-ylphenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide
PubChem CID135421366
Molecular FormulaC27H35N7O4
Molecular Weight521.62 g/mol
Exact Mass521.28
IUPAC NameN-(4-butan-2-ylphenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide
SMILESCCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc(C(C)CC)cc4)nn3C)nc2n(CCC)c1=O
InChIInChI=1S/C27H35N7O4/c1-6-13-33-25-23(26(36)34(14-7-2)27(33)37)29-24(30-25)20-15-22(31-32(20)5)38-16-21(35)28-19-11-9-18(10-12-19)17(4)8-3/h9-12,15,17H,6-8,13-14,16H2,1-5H3,(H,28,35)(H,29,30)
InChIKeyUYTPKHBTYXOYDK-UHFFFAOYSA-N
XLogP3.64
TPSA128.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(8Z)-8-[2-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]-1H-pyrazol-3-ylidene]-1,3-di(prop-2-enyl)purine-2,6-dione
CID 135416058
4-[[2-[[(5Z)-5-(2,6-dioxo-1,3-dipropylpurin-8-ylidene)-1-methyl-2H-pyrazol-3-yl]oxy]acetyl]amino]benzoic acid
CID 135443359
8-{2-Methyl-5-[2-oxo-2-(4-phenyl-piperazin-1-yl)-ethoxy]-2H-pyrazol-3-yl}-1,3-dipropyl-3,7-dihydro-purine-2,6-dione
CID 135443367
AS100
CID 135489238
N-(3,4-dimethylphenyl)-2-{[5-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-1-methyl-1H-pyrazol-3-yl]oxy}acetamide
CID 135522368
ethyl 4-[[2-[[(5Z)-5-(2,6-dioxo-1,3-dipropylpurin-8-ylidene)-1-methyl-2H-pyrazol-3-yl]oxy]acetyl]amino]benzoate
CID 135529386
N-[(5Z)-5-(2,6-dioxo-1,3-dipropylpurin-8-ylidene)-1-methyl-2H-pyrazol-3-yl]-2-[4-(phenylmethoxy)phenyl]acetamide
CID 135529391
8-{5-[2-(4-Benzyl-piperazin-1-yl)-2-oxo-ethoxy]-2-methyl-2H-pyrazol-3-yl}-1,3-dipropyl-3,7-dihydro-purine-2,6-dione
CID 135430228
2-[5-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-1-methyl-1H-pyrazol-3-yloxy]-N-pyridin-4-yl-acetamide
CID 135440168
2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-5-yl]oxy-N-(4-fluorophenyl)acetamide
CID 135440428
N-(4-Acetyl-phenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-1-methyl-1H-pyrazol-3-yloxy]-acetamide
CID 135448286
N-(4-Bromo-phenyl)-2-[5-(1,3-diisobutyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-1-methyl-1H-pyrazol-3-yloxy]-acetamide
CID 135465796

Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-ylphenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide?
The IUPAC name of N-(4-butan-2-ylphenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide (CID 135421366) is N-(4-butan-2-ylphenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide.
What is the SMILES notation for N-(4-butan-2-ylphenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide?
The canonical SMILES for N-(4-butan-2-ylphenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide is CCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc(C(C)CC)cc4)nn3C)nc2n(CCC)c1=O.
What is the InChIKey of N-(4-butan-2-ylphenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide?
The InChIKey is UYTPKHBTYXOYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O4/c1-6-13-33-25-23(26(36)34(14-7-2)27(33)37)29-24(30-25)20-15-22(31-32(20)5)38-16-21(35)28-19-11-9-18(10-12-19)17(4)8-3/h9-12,15,17H,6-8,13-14,16H2,1-5H3,(H,28,35)(H,29,30).
What are the key properties of N-(4-butan-2-ylphenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide?
N-(4-butan-2-ylphenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide has a molecular weight of 521.62 g/mol, XLogP of 3.64, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butan-2-ylphenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide is sourced from PubChem (CID 135421366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).