3-ethyl-5-(5-propan-2-ylsulfonyl-2-propoxyphenyl)-1-(pyrrolidin-1-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one

C24H33N5O4S — CID 135837636

IUPAC3-ethyl-5-(5-propan-2-ylsulfonyl-2-propoxyphenyl)-1-(pyrrolidin-1-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCCOc1ccc(S(=O)(=O)C(C)C)cc1-c1nc2c(CC)nn(CN3CCCC3)c2c(=O)[nH]1
InChIInChI=1S/C24H33N5O4S/c1-5-13-33-20-10-9-17(34(31,32)16(3)4)14-18(20)23-25-21-19(6-2)27-29(22(21)24(30)26-23)15-28-11-7-8-12-28/h9-10,14,16H,5-8,11-13,15H2,1-4H3,(H,25,26,30)
InChIKeyLYUTVQVZQSJCSM-UHFFFAOYSA-N
MW487.63 g/mol
LogP3.37
Rot. Bonds9

About 3-ethyl-5-(5-propan-2-ylsulfonyl-2-propoxyphenyl)-1-(pyrrolidin-1-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one

3-ethyl-5-(5-propan-2-ylsulfonyl-2-propoxyphenyl)-1-(pyrrolidin-1-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 135837636) has the molecular formula C24H33N5O4S and a molecular weight of 487.63 g/mol. Its IUPAC name is 3-ethyl-5-(5-propan-2-ylsulfonyl-2-propoxyphenyl)-1-(pyrrolidin-1-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-ethyl-5-(5-propan-2-ylsulfonyl-2-propoxyphenyl)-1-(pyrrolidin-1-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID135837636
Molecular FormulaC24H33N5O4S
Molecular Weight487.63 g/mol
Exact Mass487.23
IUPAC Name3-ethyl-5-(5-propan-2-ylsulfonyl-2-propoxyphenyl)-1-(pyrrolidin-1-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCCOc1ccc(S(=O)(=O)C(C)C)cc1-c1nc2c(CC)nn(CN3CCCC3)c2c(=O)[nH]1
InChIInChI=1S/C24H33N5O4S/c1-5-13-33-20-10-9-17(34(31,32)16(3)4)14-18(20)23-25-21-19(6-2)27-29(22(21)24(30)26-23)15-28-11-7-8-12-28/h9-10,14,16H,5-8,11-13,15H2,1-4H3,(H,25,26,30)
InChIKeyLYUTVQVZQSJCSM-UHFFFAOYSA-N
XLogP3.37
TPSA110.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-ethyl-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-5-(5-methylsulfonyl-2-propoxyphenyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135532871
3-ethyl-5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1-(pyridin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135987361
5-(5-ethylsulfonyl-2-propoxyphenyl)-1-[(1-methylpyrrolidin-2-yl)methyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 142170299
1-methyl-5-[2-propoxy-5-[5-(pyrrolidin-1-ylmethyl)undecan-3-ylsulfonyl]phenyl]-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 150533561
3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
CID 135499879
3-ethyl-5-[2-(2-methylpropoxy)-5-methylsulfonylphenyl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135530572
N-benzyl-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(2-piperidin-1-ylethyl)-4-propoxybenzenesulfonamide
CID 135771989
N'-[3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]pyrrolidine-1-carboximidamide
CID 135884994
5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-3-propyl-1-(pyridin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 139983349
5-(2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135565522
N,N-bis(3-hydroxypropyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
CID 135798109
4-[5-(5-acetyl-2-propoxyphenyl)-3-ethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]butanoic acid
CID 135744699

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(5-propan-2-ylsulfonyl-2-propoxyphenyl)-1-(pyrrolidin-1-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-ethyl-5-(5-propan-2-ylsulfonyl-2-propoxyphenyl)-1-(pyrrolidin-1-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 135837636) is 3-ethyl-5-(5-propan-2-ylsulfonyl-2-propoxyphenyl)-1-(pyrrolidin-1-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-ethyl-5-(5-propan-2-ylsulfonyl-2-propoxyphenyl)-1-(pyrrolidin-1-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-ethyl-5-(5-propan-2-ylsulfonyl-2-propoxyphenyl)-1-(pyrrolidin-1-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one is CCCOc1ccc(S(=O)(=O)C(C)C)cc1-c1nc2c(CC)nn(CN3CCCC3)c2c(=O)[nH]1.
What is the InChIKey of 3-ethyl-5-(5-propan-2-ylsulfonyl-2-propoxyphenyl)-1-(pyrrolidin-1-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is LYUTVQVZQSJCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O4S/c1-5-13-33-20-10-9-17(34(31,32)16(3)4)14-18(20)23-25-21-19(6-2)27-29(22(21)24(30)26-23)15-28-11-7-8-12-28/h9-10,14,16H,5-8,11-13,15H2,1-4H3,(H,25,26,30).
What are the key properties of 3-ethyl-5-(5-propan-2-ylsulfonyl-2-propoxyphenyl)-1-(pyrrolidin-1-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
3-ethyl-5-(5-propan-2-ylsulfonyl-2-propoxyphenyl)-1-(pyrrolidin-1-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 487.63 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(5-propan-2-ylsulfonyl-2-propoxyphenyl)-1-(pyrrolidin-1-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135837636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).