N-[3-[7-(3,4-dimethoxyanilino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]methanesulfonamide

C20H20N6O4S — CID 71138114

IUPACN-[3-[7-(3,4-dimethoxyanilino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]methanesulfonamide
SMILESCOc1ccc(Nc2nc(-c3cccc(NS(C)(=O)=O)c3)nc3cn[nH]c23)cc1OC
InChIInChI=1S/C20H20N6O4S/c1-29-16-8-7-13(10-17(16)30-2)22-20-18-15(11-21-25-18)23-19(24-20)12-5-4-6-14(9-12)26-31(3,27)28/h4-11,26H,1-3H3,(H,21,25)(H,22,23,24)
InChIKeyAUWWRGMFLCTKMH-UHFFFAOYSA-N
MW440.49 g/mol
LogP3.15
Rot. Bonds7

About N-[3-[7-(3,4-dimethoxyanilino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]methanesulfonamide

N-[3-[7-(3,4-dimethoxyanilino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]methanesulfonamide (PubChem CID 71138114) has the molecular formula C20H20N6O4S and a molecular weight of 440.49 g/mol. Its IUPAC name is N-[3-[7-(3,4-dimethoxyanilino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[7-(3,4-dimethoxyanilino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]methanesulfonamide
PubChem CID71138114
Molecular FormulaC20H20N6O4S
Molecular Weight440.49 g/mol
Exact Mass440.13
IUPAC NameN-[3-[7-(3,4-dimethoxyanilino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]methanesulfonamide
SMILESCOc1ccc(Nc2nc(-c3cccc(NS(C)(=O)=O)c3)nc3cn[nH]c23)cc1OC
InChIInChI=1S/C20H20N6O4S/c1-29-16-8-7-13(10-17(16)30-2)22-20-18-15(11-21-25-18)23-19(24-20)12-5-4-6-14(9-12)26-31(3,27)28/h4-11,26H,1-3H3,(H,21,25)(H,22,23,24)
InChIKeyAUWWRGMFLCTKMH-UHFFFAOYSA-N
XLogP3.15
TPSA131.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[7-(3,4-dimethoxyanilino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[7-(3,4-dimethoxyanilino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]methanesulfonamide (CID 71138114) is N-[3-[7-(3,4-dimethoxyanilino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[7-(3,4-dimethoxyanilino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[7-(3,4-dimethoxyanilino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]methanesulfonamide is COc1ccc(Nc2nc(-c3cccc(NS(C)(=O)=O)c3)nc3cn[nH]c23)cc1OC.
What is the InChIKey of N-[3-[7-(3,4-dimethoxyanilino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]methanesulfonamide?
The InChIKey is AUWWRGMFLCTKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O4S/c1-29-16-8-7-13(10-17(16)30-2)22-20-18-15(11-21-25-18)23-19(24-20)12-5-4-6-14(9-12)26-31(3,27)28/h4-11,26H,1-3H3,(H,21,25)(H,22,23,24).
What are the key properties of N-[3-[7-(3,4-dimethoxyanilino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]methanesulfonamide?
N-[3-[7-(3,4-dimethoxyanilino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]methanesulfonamide has a molecular weight of 440.49 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-(3,4-dimethoxyanilino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 71138114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).