5-[2-ethoxy-5-[(5-methyl-7-oxo-1,2,3,6-tetrahydro-1,4-diazepin-6-yl)sulfonyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

C23H28N6O5S — CID 135862863

IUPAC5-[2-ethoxy-5-[(5-methyl-7-oxo-1,2,3,6-tetrahydro-1,4-diazepin-6-yl)sulfonyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)C4C(=O)NCCN=C4C)ccc3OCC)nc12
InChIInChI=1S/C23H28N6O5S/c1-5-7-16-18-19(29(4)28-16)22(30)27-21(26-18)15-12-14(8-9-17(15)34-6-2)35(32,33)20-13(3)24-10-11-25-23(20)31/h8-9,12,20H,5-7,10-11H2,1-4H3,(H,25,31)(H,26,27,30)
InChIKeyOZRTVZZOFZUIKV-UHFFFAOYSA-N
MW500.58 g/mol
LogP1.41
Rot. Bonds7

About 5-[2-ethoxy-5-[(5-methyl-7-oxo-1,2,3,6-tetrahydro-1,4-diazepin-6-yl)sulfonyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

5-[2-ethoxy-5-[(5-methyl-7-oxo-1,2,3,6-tetrahydro-1,4-diazepin-6-yl)sulfonyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 135862863) has the molecular formula C23H28N6O5S and a molecular weight of 500.58 g/mol. Its IUPAC name is 5-[2-ethoxy-5-[(5-methyl-7-oxo-1,2,3,6-tetrahydro-1,4-diazepin-6-yl)sulfonyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[2-ethoxy-5-[(5-methyl-7-oxo-1,2,3,6-tetrahydro-1,4-diazepin-6-yl)sulfonyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID135862863
Molecular FormulaC23H28N6O5S
Molecular Weight500.58 g/mol
Exact Mass500.18
IUPAC Name5-[2-ethoxy-5-[(5-methyl-7-oxo-1,2,3,6-tetrahydro-1,4-diazepin-6-yl)sulfonyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)C4C(=O)NCCN=C4C)ccc3OCC)nc12
InChIInChI=1S/C23H28N6O5S/c1-5-7-16-18-19(29(4)28-16)22(30)27-21(26-18)15-12-14(8-9-17(15)34-6-2)35(32,33)20-13(3)24-10-11-25-23(20)31/h8-9,12,20H,5-7,10-11H2,1-4H3,(H,25,31)(H,26,27,30)
InChIKeyOZRTVZZOFZUIKV-UHFFFAOYSA-N
XLogP1.41
TPSA148.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[2-ethoxy-5-[(5-methyl-7-oxo-1,2,3,6-tetrahydro-1,4-diazepin-6-yl)sulfonyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one with MolForge

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Related Compounds

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-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrobromide
CID 135545922
5-[2-ethoxy-5-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135949536
5-[2-ethoxy-5-(2H-tetrazol-5-ylsulfonyl)phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 162360798
4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-phenylbenzenesulfonamide
CID 135444494
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
2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonyl-methylamino]ethyl acetate
CID 136618789
4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazine-1-carbaldehyde
CID 135444791
3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
CID 135499879
5-(5-acetyl-2-ethoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135559102
3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]azetidine-1-carboxylic acid
CID 175339662

Frequently Asked Questions

What is the IUPAC name of 5-[2-ethoxy-5-[(5-methyl-7-oxo-1,2,3,6-tetrahydro-1,4-diazepin-6-yl)sulfonyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[2-ethoxy-5-[(5-methyl-7-oxo-1,2,3,6-tetrahydro-1,4-diazepin-6-yl)sulfonyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 135862863) is 5-[2-ethoxy-5-[(5-methyl-7-oxo-1,2,3,6-tetrahydro-1,4-diazepin-6-yl)sulfonyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[2-ethoxy-5-[(5-methyl-7-oxo-1,2,3,6-tetrahydro-1,4-diazepin-6-yl)sulfonyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[2-ethoxy-5-[(5-methyl-7-oxo-1,2,3,6-tetrahydro-1,4-diazepin-6-yl)sulfonyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)C4C(=O)NCCN=C4C)ccc3OCC)nc12.
What is the InChIKey of 5-[2-ethoxy-5-[(5-methyl-7-oxo-1,2,3,6-tetrahydro-1,4-diazepin-6-yl)sulfonyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is OZRTVZZOFZUIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O5S/c1-5-7-16-18-19(29(4)28-16)22(30)27-21(26-18)15-12-14(8-9-17(15)34-6-2)35(32,33)20-13(3)24-10-11-25-23(20)31/h8-9,12,20H,5-7,10-11H2,1-4H3,(H,25,31)(H,26,27,30).
What are the key properties of 5-[2-ethoxy-5-[(5-methyl-7-oxo-1,2,3,6-tetrahydro-1,4-diazepin-6-yl)sulfonyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-[2-ethoxy-5-[(5-methyl-7-oxo-1,2,3,6-tetrahydro-1,4-diazepin-6-yl)sulfonyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 500.58 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-ethoxy-5-[(5-methyl-7-oxo-1,2,3,6-tetrahydro-1,4-diazepin-6-yl)sulfonyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135862863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).