3-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]-N-hydroxypropanamide

C20H26N6O4 — CID 136645447

IUPAC3-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]-N-hydroxypropanamide
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(NCCC(=O)NO)ccc3OCC)nc12
InChIInChI=1S/C20H26N6O4/c1-4-6-14-17-18(26(3)24-14)20(28)23-19(22-17)13-11-12(7-8-15(13)30-5-2)21-10-9-16(27)25-29/h7-8,11,21,29H,4-6,9-10H2,1-3H3,(H,25,27)(H,22,23,28)
InChIKeyNAIRQGXUCATQLS-UHFFFAOYSA-N
MW414.47 g/mol
LogP1.98
Rot. Bonds9

About 3-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]-N-hydroxypropanamide

3-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]-N-hydroxypropanamide (PubChem CID 136645447) has the molecular formula C20H26N6O4 and a molecular weight of 414.47 g/mol. Its IUPAC name is 3-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]-N-hydroxypropanamide.

Molecular Properties

Compound Name3-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]-N-hydroxypropanamide
PubChem CID136645447
Molecular FormulaC20H26N6O4
Molecular Weight414.47 g/mol
Exact Mass414.20
IUPAC Name3-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]-N-hydroxypropanamide
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(NCCC(=O)NO)ccc3OCC)nc12
InChIInChI=1S/C20H26N6O4/c1-4-6-14-17-18(26(3)24-14)20(28)23-19(22-17)13-11-12(7-8-15(13)30-5-2)21-10-9-16(27)25-29/h7-8,11,21,29H,4-6,9-10H2,1-3H3,(H,25,27)(H,22,23,28)
InChIKeyNAIRQGXUCATQLS-UHFFFAOYSA-N
XLogP1.98
TPSA134.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-N-hydroxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzamide
CID 136645424
1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-ethylguanidine
CID 135885069
5-(5-acetyl-2-ethoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135559102
methyl 1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]cyclobutane-1-carboxylate
CID 163397443
4-ethoxy-N-hydroxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide
CID 136862437
5-[5-(1,2-dihydroxyethyl)-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 139032845
5-(5-aminosulfanyl-2-ethoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 166475417
[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]cyclopropanecarbonyl]azanium
CID 145129184
4-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]piperidin-1-yl]benzamide
CID 137137003
4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-phenylbenzenesulfonamide
CID 135444494
propan-2-yl N-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylcarbamate
CID 135566614
ethyl 4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazine-1-carboxylate
CID 135529005

Frequently Asked Questions

What is the IUPAC name of 3-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]-N-hydroxypropanamide?
The IUPAC name of 3-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]-N-hydroxypropanamide (CID 136645447) is 3-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]-N-hydroxypropanamide.
What is the SMILES notation for 3-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]-N-hydroxypropanamide?
The canonical SMILES for 3-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]-N-hydroxypropanamide is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(NCCC(=O)NO)ccc3OCC)nc12.
What is the InChIKey of 3-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]-N-hydroxypropanamide?
The InChIKey is NAIRQGXUCATQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O4/c1-4-6-14-17-18(26(3)24-14)20(28)23-19(22-17)13-11-12(7-8-15(13)30-5-2)21-10-9-16(27)25-29/h7-8,11,21,29H,4-6,9-10H2,1-3H3,(H,25,27)(H,22,23,28).
What are the key properties of 3-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]-N-hydroxypropanamide?
3-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]-N-hydroxypropanamide has a molecular weight of 414.47 g/mol, XLogP of 1.98, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]-N-hydroxypropanamide is sourced from PubChem (CID 136645447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).