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

C23H30N6O5S — CID 135456042

IUPAC1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidine-4-carboxamide
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(C(N)=O)CC4)ccc3OCC)nc12
InChIInChI=1S/C23H30N6O5S/c1-4-6-17-19-20(28(3)27-17)23(31)26-22(25-19)16-13-15(7-8-18(16)34-5-2)35(32,33)29-11-9-14(10-12-29)21(24)30/h7-8,13-14H,4-6,9-12H2,1-3H3,(H2,24,30)(H,25,26,31)
InChIKeyPFCWOOWJWPQFAV-UHFFFAOYSA-N
MW502.60 g/mol
LogP1.56
Rot. Bonds8

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

1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 135456042) has the molecular formula C23H30N6O5S and a molecular weight of 502.60 g/mol. Its IUPAC name is 1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidine-4-carboxamide
PubChem CID135456042
Molecular FormulaC23H30N6O5S
Molecular Weight502.60 g/mol
Exact Mass502.20
IUPAC Name1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidine-4-carboxamide
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(C(N)=O)CC4)ccc3OCC)nc12
InChIInChI=1S/C23H30N6O5S/c1-4-6-17-19-20(28(3)27-17)23(31)26-22(25-19)16-13-15(7-8-18(16)34-5-2)35(32,33)29-11-9-14(10-12-29)21(24)30/h7-8,13-14H,4-6,9-12H2,1-3H3,(H2,24,30)(H,25,26,31)
InChIKeyPFCWOOWJWPQFAV-UHFFFAOYSA-N
XLogP1.56
TPSA153.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 135398744
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CID 135413523
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CID 135413547
Mirodenafil
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3-Ethyl-5-(5-((4-ethylpiperazin-1-yl)sulfonyl)-2-propoxyphenyl)-2-(pyridin-2-ylmethyl)-2,6-dihydro-7H-pyrazolo(4,3-d)pyrimidin-7-one
CID 135430996
Desmethylsildenafil
CID 135455980
5-(2-Ethoxyphenyl)-1-methyl-3-n-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]-7-pyrimidinone
CID 135401477
Lodenafil
CID 135452901
Acetildenafil
CID 135566112
4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)benzenesulfonamide
CID 135447056
Homosildenafil
CID 135565273
UK-150564
CID 135539056

Frequently Asked Questions

What is the IUPAC name of 1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of 1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidine-4-carboxamide (CID 135456042) is 1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for 1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidine-4-carboxamide is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(C(N)=O)CC4)ccc3OCC)nc12.
What is the InChIKey of 1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidine-4-carboxamide?
The InChIKey is PFCWOOWJWPQFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O5S/c1-4-6-17-19-20(28(3)27-17)23(31)26-22(25-19)16-13-15(7-8-18(16)34-5-2)35(32,33)29-11-9-14(10-12-29)21(24)30/h7-8,13-14H,4-6,9-12H2,1-3H3,(H2,24,30)(H,25,26,31).
What are the key properties of 1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidine-4-carboxamide?
1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 502.60 g/mol, XLogP of 1.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 135456042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).