N-benzyl-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(2-piperidin-1-ylethyl)-4-propoxybenzenesulfonamide

C32H42N6O4S — CID 135771989

IUPACN-benzyl-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(2-piperidin-1-ylethyl)-4-propoxybenzenesulfonamide
SMILESCCCOc1ccc(S(=O)(=O)N(CCN2CCCCC2)Cc2ccccc2)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1
InChIInChI=1S/C32H42N6O4S/c1-4-12-27-29-30(36(3)35-27)32(39)34-31(33-29)26-22-25(15-16-28(26)42-21-5-2)43(40,41)38(23-24-13-8-6-9-14-24)20-19-37-17-10-7-11-18-37/h6,8-9,13-16,22H,4-5,7,10-12,17-21,23H2,1-3H3,(H,33,34,39)
InChIKeyXUTDXRHIUDNSEB-UHFFFAOYSA-N
MW606.79 g/mol
LogP4.74
Rot. Bonds13

About N-benzyl-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(2-piperidin-1-ylethyl)-4-propoxybenzenesulfonamide

N-benzyl-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(2-piperidin-1-ylethyl)-4-propoxybenzenesulfonamide (PubChem CID 135771989) has the molecular formula C32H42N6O4S and a molecular weight of 606.79 g/mol. Its IUPAC name is N-benzyl-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(2-piperidin-1-ylethyl)-4-propoxybenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(2-piperidin-1-ylethyl)-4-propoxybenzenesulfonamide
PubChem CID135771989
Molecular FormulaC32H42N6O4S
Molecular Weight606.79 g/mol
Exact Mass606.30
IUPAC NameN-benzyl-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(2-piperidin-1-ylethyl)-4-propoxybenzenesulfonamide
SMILESCCCOc1ccc(S(=O)(=O)N(CCN2CCCCC2)Cc2ccccc2)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1
InChIInChI=1S/C32H42N6O4S/c1-4-12-27-29-30(36(3)35-27)32(39)34-31(33-29)26-22-25(15-16-28(26)42-21-5-2)43(40,41)38(23-24-13-8-6-9-14-24)20-19-37-17-10-7-11-18-37/h6,8-9,13-16,22H,4-5,7,10-12,17-21,23H2,1-3H3,(H,33,34,39)
InChIKeyXUTDXRHIUDNSEB-UHFFFAOYSA-N
XLogP4.74
TPSA113.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.79
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
N,N-bis(3-hydroxypropyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
CID 135798109
2-[ethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]ethyl acetate
CID 135771998
3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
CID 135499879
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
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
N-benzyl-3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-(2-morpholin-4-ylethyl)-4-propoxybenzenesulfonamide
CID 135884498
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
5-(2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135565522
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
4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-phenylbenzenesulfonamide
CID 135444494
2-pyrrolidin-1-ylethyl 3-[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]propanoate
CID 142642359

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(2-piperidin-1-ylethyl)-4-propoxybenzenesulfonamide?
The IUPAC name of 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) is N-benzyl-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(2-piperidin-1-ylethyl)-4-propoxybenzenesulfonamide.
What is the SMILES notation for N-benzyl-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(2-piperidin-1-ylethyl)-4-propoxybenzenesulfonamide?
The canonical SMILES for N-benzyl-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(2-piperidin-1-ylethyl)-4-propoxybenzenesulfonamide is CCCOc1ccc(S(=O)(=O)N(CCN2CCCCC2)Cc2ccccc2)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1.
What is the InChIKey of N-benzyl-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(2-piperidin-1-ylethyl)-4-propoxybenzenesulfonamide?
The InChIKey is XUTDXRHIUDNSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O4S/c1-4-12-27-29-30(36(3)35-27)32(39)34-31(33-29)26-22-25(15-16-28(26)42-21-5-2)43(40,41)38(23-24-13-8-6-9-14-24)20-19-37-17-10-7-11-18-37/h6,8-9,13-16,22H,4-5,7,10-12,17-21,23H2,1-3H3,(H,33,34,39).
What are the key properties of N-benzyl-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(2-piperidin-1-ylethyl)-4-propoxybenzenesulfonamide?
N-benzyl-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(2-piperidin-1-ylethyl)-4-propoxybenzenesulfonamide has a molecular weight of 606.79 g/mol, XLogP of 4.74, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(2-piperidin-1-ylethyl)-4-propoxybenzenesulfonamide is sourced from PubChem (CID 135771989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).