5-[2-(3,4-diethoxyphenyl)ethylamino]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

C21H29N5O3 — CID 135907855

IUPAC5-[2-(3,4-diethoxyphenyl)ethylamino]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCCc1nn(C)c2c(=O)[nH]c(NCCc3ccc(OCC)c(OCC)c3)nc12
InChIInChI=1S/C21H29N5O3/c1-5-8-15-18-19(26(4)25-15)20(27)24-21(23-18)22-12-11-14-9-10-16(28-6-2)17(13-14)29-7-3/h9-10,13H,5-8,11-12H2,1-4H3,(H2,22,23,24,27)
InChIKeyCWXFMKBUAAHQBN-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.06
Rot. Bonds10

About 5-[2-(3,4-diethoxyphenyl)ethylamino]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

5-[2-(3,4-diethoxyphenyl)ethylamino]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 135907855) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is 5-[2-(3,4-diethoxyphenyl)ethylamino]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[2-(3,4-diethoxyphenyl)ethylamino]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID135907855
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name5-[2-(3,4-diethoxyphenyl)ethylamino]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCCc1nn(C)c2c(=O)[nH]c(NCCc3ccc(OCC)c(OCC)c3)nc12
InChIInChI=1S/C21H29N5O3/c1-5-8-15-18-19(26(4)25-15)20(27)24-21(23-18)22-12-11-14-9-10-16(28-6-2)17(13-14)29-7-3/h9-10,13H,5-8,11-12H2,1-4H3,(H2,22,23,24,27)
InChIKeyCWXFMKBUAAHQBN-UHFFFAOYSA-N
XLogP3.06
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[5-(1,2-dihydroxyethyl)-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 139032845
3-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]-N-hydroxypropanamide
CID 136645447
5-(5-acetyl-2-ethoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135559102
5-(5-aminosulfanyl-2-ethoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 166475417
4-ethoxy-N-hydroxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzamide
CID 136645424
[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]cyclopropanecarbonyl]azanium
CID 145129184
5-(2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135565522
4-ethoxy-N-hydroxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide
CID 136862437
5-(3-ethoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 136618124
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-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-phenylbenzenesulfonamide
CID 135444494
1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-ethylguanidine
CID 135885069

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-diethoxyphenyl)ethylamino]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[2-(3,4-diethoxyphenyl)ethylamino]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 135907855) is 5-[2-(3,4-diethoxyphenyl)ethylamino]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[2-(3,4-diethoxyphenyl)ethylamino]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[2-(3,4-diethoxyphenyl)ethylamino]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is CCCc1nn(C)c2c(=O)[nH]c(NCCc3ccc(OCC)c(OCC)c3)nc12.
What is the InChIKey of 5-[2-(3,4-diethoxyphenyl)ethylamino]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is CWXFMKBUAAHQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-5-8-15-18-19(26(4)25-15)20(27)24-21(23-18)22-12-11-14-9-10-16(28-6-2)17(13-14)29-7-3/h9-10,13H,5-8,11-12H2,1-4H3,(H2,22,23,24,27).
What are the key properties of 5-[2-(3,4-diethoxyphenyl)ethylamino]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-[2-(3,4-diethoxyphenyl)ethylamino]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 399.50 g/mol, XLogP of 3.06, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-diethoxyphenyl)ethylamino]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135907855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).