N,N-bis(3-hydroxypropyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide

C24H35N5O6S — CID 135798109

IUPACN,N-bis(3-hydroxypropyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
SMILESCCCOc1ccc(S(=O)(=O)N(CCCO)CCCO)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1
InChIInChI=1S/C24H35N5O6S/c1-4-8-19-21-22(28(3)27-19)24(32)26-23(25-21)18-16-17(9-10-20(18)35-15-5-2)36(33,34)29(11-6-13-30)12-7-14-31/h9-10,16,30-31H,4-8,11-15H2,1-3H3,(H,25,26,32)
InChIKeyPEVYYIHABJRTGN-UHFFFAOYSA-N
MW521.64 g/mol
LogP1.82
Rot. Bonds14

About N,N-bis(3-hydroxypropyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide

N,N-bis(3-hydroxypropyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide (PubChem CID 135798109) has the molecular formula C24H35N5O6S and a molecular weight of 521.64 g/mol. Its IUPAC name is N,N-bis(3-hydroxypropyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide.

Molecular Properties

Compound NameN,N-bis(3-hydroxypropyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
PubChem CID135798109
Molecular FormulaC24H35N5O6S
Molecular Weight521.64 g/mol
Exact Mass521.23
IUPAC NameN,N-bis(3-hydroxypropyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
SMILESCCCOc1ccc(S(=O)(=O)N(CCCO)CCCO)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1
InChIInChI=1S/C24H35N5O6S/c1-4-8-19-21-22(28(3)27-19)24(32)26-23(25-21)18-16-17(9-10-20(18)35-15-5-2)36(33,34)29(11-6-13-30)12-7-14-31/h9-10,16,30-31H,4-8,11-15H2,1-3H3,(H,25,26,32)
InChIKeyPEVYYIHABJRTGN-UHFFFAOYSA-N
XLogP1.82
TPSA150.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

3-[3-hydroxypropyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]propyl acetate
CID 135513456
2-[2-acetyloxyethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]ethyl acetate;N,N-bis(2-hydroxyethyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
CID 161415886
2-[ethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]ethyl acetate
CID 135771998
N,N-bis(2-hydroxyethyl)-4-methoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide
CID 135798117
3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
CID 135499879
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-[2-(diethylamino)ethyl]-4-ethoxy-N-[2-(2-methoxyethylamino)ethyl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide
CID 135798080
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
N-(furan-2-ylmethyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(2-morpholin-4-ylethyl)-4-propoxybenzenesulfonamide
CID 135771974
2-[2-acetyloxyethyl-[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]ethyl acetate
CID 135798066
4-ethoxy-N-hydroxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide
CID 136862437
1-ethyl-1-(2-hydroxyethyl)-2-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]guanidine
CID 135884976

Frequently Asked Questions

What is the IUPAC name of N,N-bis(3-hydroxypropyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide?
The IUPAC name of N,N-bis(3-hydroxypropyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide (CID 135798109) is N,N-bis(3-hydroxypropyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide.
What is the SMILES notation for N,N-bis(3-hydroxypropyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide?
The canonical SMILES for N,N-bis(3-hydroxypropyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide is CCCOc1ccc(S(=O)(=O)N(CCCO)CCCO)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1.
What is the InChIKey of N,N-bis(3-hydroxypropyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide?
The InChIKey is PEVYYIHABJRTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O6S/c1-4-8-19-21-22(28(3)27-19)24(32)26-23(25-21)18-16-17(9-10-20(18)35-15-5-2)36(33,34)29(11-6-13-30)12-7-14-31/h9-10,16,30-31H,4-8,11-15H2,1-3H3,(H,25,26,32).
What are the key properties of N,N-bis(3-hydroxypropyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide?
N,N-bis(3-hydroxypropyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide has a molecular weight of 521.64 g/mol, XLogP of 1.82, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(3-hydroxypropyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide is sourced from PubChem (CID 135798109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).