N-[4-[4-(3-aminopropoxy)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide

C21H20ClFN6O3S — CID 86269609

IUPACN-[4-[4-(3-aminopropoxy)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide
SMILESCc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OCCCN)c12
InChIInChI=1S/C21H20ClFN6O3S/c1-12-18-20(28-27-12)25-19(26-21(18)32-10-2-9-24)13-3-6-15(7-4-13)29-33(30,31)17-11-14(22)5-8-16(17)23/h3-8,11,29H,2,9-10,24H2,1H3,(H,25,26,27,28)
InChIKeyCVWBCRURJFFDOF-UHFFFAOYSA-N
MW490.95 g/mol
LogP3.65
Rot. Bonds8

About N-[4-[4-(3-aminopropoxy)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide

N-[4-[4-(3-aminopropoxy)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide (PubChem CID 86269609) has the molecular formula C21H20ClFN6O3S and a molecular weight of 490.95 g/mol. Its IUPAC name is N-[4-[4-(3-aminopropoxy)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(3-aminopropoxy)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide
PubChem CID86269609
Molecular FormulaC21H20ClFN6O3S
Molecular Weight490.95 g/mol
Exact Mass490.10
IUPAC NameN-[4-[4-(3-aminopropoxy)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide
SMILESCc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OCCCN)c12
InChIInChI=1S/C21H20ClFN6O3S/c1-12-18-20(28-27-12)25-19(26-21(18)32-10-2-9-24)13-3-6-15(7-4-13)29-33(30,31)17-11-14(22)5-8-16(17)23/h3-8,11,29H,2,9-10,24H2,1H3,(H,25,26,27,28)
InChIKeyCVWBCRURJFFDOF-UHFFFAOYSA-N
XLogP3.65
TPSA135.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.95
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-aminopropoxy)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide?
The IUPAC name of N-[4-[4-(3-aminopropoxy)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide (CID 86269609) is N-[4-[4-(3-aminopropoxy)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4-[4-(3-aminopropoxy)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-[4-(3-aminopropoxy)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide is Cc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OCCCN)c12.
What is the InChIKey of N-[4-[4-(3-aminopropoxy)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide?
The InChIKey is CVWBCRURJFFDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN6O3S/c1-12-18-20(28-27-12)25-19(26-21(18)32-10-2-9-24)13-3-6-15(7-4-13)29-33(30,31)17-11-14(22)5-8-16(17)23/h3-8,11,29H,2,9-10,24H2,1H3,(H,25,26,27,28).
What are the key properties of N-[4-[4-(3-aminopropoxy)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide?
N-[4-[4-(3-aminopropoxy)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide has a molecular weight of 490.95 g/mol, XLogP of 3.65, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-aminopropoxy)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide is sourced from PubChem (CID 86269609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).