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

C23H17ClFN7O3S — CID 166627883

IUPACN-[4-[4-[(6-amino-3-pyridinyl)oxy]-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(Oc3ccc(N)nc3)c12
InChIInChI=1S/C23H17ClFN7O3S/c1-12-20-22(31-30-12)28-21(29-23(20)35-16-7-9-19(26)27-11-16)13-2-5-15(6-3-13)32-36(33,34)18-10-14(24)4-8-17(18)25/h2-11,32H,1H3,(H2,26,27)(H,28,29,30,31)
InChIKeyBEQGHXCLMUKZGM-UHFFFAOYSA-N
MW525.95 g/mol
LogP4.69
Rot. Bonds6

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

N-[4-[4-[(6-amino-3-pyridinyl)oxy]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide (PubChem CID 166627883) has the molecular formula C23H17ClFN7O3S and a molecular weight of 525.95 g/mol. Its IUPAC name is N-[4-[4-[(6-amino-3-pyridinyl)oxy]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(6-amino-3-pyridinyl)oxy]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide
PubChem CID166627883
Molecular FormulaC23H17ClFN7O3S
Molecular Weight525.95 g/mol
Exact Mass525.08
IUPAC NameN-[4-[4-[(6-amino-3-pyridinyl)oxy]-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(Oc3ccc(N)nc3)c12
InChIInChI=1S/C23H17ClFN7O3S/c1-12-20-22(31-30-12)28-21(29-23(20)35-16-7-9-19(26)27-11-16)13-2-5-15(6-3-13)32-36(33,34)18-10-14(24)4-8-17(18)25/h2-11,32H,1H3,(H2,26,27)(H,28,29,30,31)
InChIKeyBEQGHXCLMUKZGM-UHFFFAOYSA-N
XLogP4.69
TPSA148.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.95
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(6-amino-3-pyridinyl)oxy]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide?
The IUPAC name of N-[4-[4-[(6-amino-3-pyridinyl)oxy]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide (CID 166627883) is N-[4-[4-[(6-amino-3-pyridinyl)oxy]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4-[4-[(6-amino-3-pyridinyl)oxy]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-[4-[(6-amino-3-pyridinyl)oxy]-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(Oc3ccc(N)nc3)c12.
What is the InChIKey of N-[4-[4-[(6-amino-3-pyridinyl)oxy]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide?
The InChIKey is BEQGHXCLMUKZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN7O3S/c1-12-20-22(31-30-12)28-21(29-23(20)35-16-7-9-19(26)27-11-16)13-2-5-15(6-3-13)32-36(33,34)18-10-14(24)4-8-17(18)25/h2-11,32H,1H3,(H2,26,27)(H,28,29,30,31).
What are the key properties of N-[4-[4-[(6-amino-3-pyridinyl)oxy]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide?
N-[4-[4-[(6-amino-3-pyridinyl)oxy]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide has a molecular weight of 525.95 g/mol, XLogP of 4.69, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(6-amino-3-pyridinyl)oxy]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-5-chloro-2-fluorobenzenesulfonamide is sourced from PubChem (CID 166627883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).