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

C26H29N5O4 — CID 137143394

IUPAC4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-3-methoxybenzamide
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(N)=O)cc4OC)ccc3OCC)nc12
InChIInChI=1S/C26H29N5O4/c1-5-7-19-22-23(31(3)30-19)26(33)29-25(28-22)18-13-15(8-11-20(18)35-6-2)12-16-9-10-17(24(27)32)14-21(16)34-4/h8-11,13-14H,5-7,12H2,1-4H3,(H2,27,32)(H,28,29,33)
InChIKeyYDIHUUFVDNQMPQ-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.37
Rot. Bonds9

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

4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-3-methoxybenzamide (PubChem CID 137143394) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is 4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-3-methoxybenzamide.

Molecular Properties

Compound Name4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-3-methoxybenzamide
PubChem CID137143394
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Name4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-3-methoxybenzamide
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(N)=O)cc4OC)ccc3OCC)nc12
InChIInChI=1S/C26H29N5O4/c1-5-7-19-22-23(31(3)30-19)26(33)29-25(28-22)18-13-15(8-11-20(18)35-6-2)12-16-9-10-17(24(27)32)14-21(16)34-4/h8-11,13-14H,5-7,12H2,1-4H3,(H2,27,32)(H,28,29,33)
InChIKeyYDIHUUFVDNQMPQ-UHFFFAOYSA-N
XLogP3.37
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-(5-acetyl-2-ethoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135559102
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-(5-aminosulfanyl-2-ethoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 166475417
4-[[4-methoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]cyclohexane-1-carboxamide
CID 144690240
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
5-[2-ethoxy-5-[2-[4-(1,1,2,2-tetradeuterio-2-hydroxyethyl)piperazin-1-yl]acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 169441512
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-(1,2-dihydroxyethyl)-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 139032845
4-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxybenzamide
CID 136985293
4-[[5-(2-ethoxyphenyl)-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]benzamide
CID 135740141
5-[2-ethoxy-5-[2-(4-ethyl-4-oxidopiperazin-4-ium-1-yl)acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 155668789

Frequently Asked Questions

What is the IUPAC name of 4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-3-methoxybenzamide?
The IUPAC name of 4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-3-methoxybenzamide (CID 137143394) is 4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-3-methoxybenzamide.
What is the SMILES notation for 4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-3-methoxybenzamide?
The canonical SMILES for 4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-3-methoxybenzamide is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(N)=O)cc4OC)ccc3OCC)nc12.
What is the InChIKey of 4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-3-methoxybenzamide?
The InChIKey is YDIHUUFVDNQMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-5-7-19-22-23(31(3)30-19)26(33)29-25(28-22)18-13-15(8-11-20(18)35-6-2)12-16-9-10-17(24(27)32)14-21(16)34-4/h8-11,13-14H,5-7,12H2,1-4H3,(H2,27,32)(H,28,29,33).
What are the key properties of 4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-3-methoxybenzamide?
4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-3-methoxybenzamide has a molecular weight of 475.55 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-3-methoxybenzamide is sourced from PubChem (CID 137143394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).