N-[3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluorophenoxy]phenyl]methanesulfonamide

C26H26FN7O4S — CID 118494264

IUPACN-[3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluorophenoxy]phenyl]methanesulfonamide
SMILESC=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4cccc(NS(C)(=O)=O)c4)cc3F)c3c(N)ncnc32)C1
InChIInChI=1S/C26H26FN7O4S/c1-3-22(35)33-11-5-7-17(14-33)34-26-23(25(28)29-15-30-26)24(31-34)20-10-9-19(13-21(20)27)38-18-8-4-6-16(12-18)32-39(2,36)37/h3-4,6,8-10,12-13,15,17,32H,1,5,7,11,14H2,2H3,(H2,28,29,30)
InChIKeyHUTZJNUJLUQXGI-UHFFFAOYSA-N
MW551.60 g/mol
LogP3.73
Rot. Bonds7

About N-[3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluorophenoxy]phenyl]methanesulfonamide

N-[3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluorophenoxy]phenyl]methanesulfonamide (PubChem CID 118494264) has the molecular formula C26H26FN7O4S and a molecular weight of 551.60 g/mol. Its IUPAC name is N-[3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluorophenoxy]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluorophenoxy]phenyl]methanesulfonamide
PubChem CID118494264
Molecular FormulaC26H26FN7O4S
Molecular Weight551.60 g/mol
Exact Mass551.18
IUPAC NameN-[3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluorophenoxy]phenyl]methanesulfonamide
SMILESC=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4cccc(NS(C)(=O)=O)c4)cc3F)c3c(N)ncnc32)C1
InChIInChI=1S/C26H26FN7O4S/c1-3-22(35)33-11-5-7-17(14-33)34-26-23(25(28)29-15-30-26)24(31-34)20-10-9-19(13-21(20)27)38-18-8-4-6-16(12-18)32-39(2,36)37/h3-4,6,8-10,12-13,15,17,32H,1,5,7,11,14H2,2H3,(H2,28,29,30)
InChIKeyHUTZJNUJLUQXGI-UHFFFAOYSA-N
XLogP3.73
TPSA145.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.60
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluorophenoxy]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluorophenoxy]phenyl]methanesulfonamide (CID 118494264) is N-[3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluorophenoxy]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluorophenoxy]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluorophenoxy]phenyl]methanesulfonamide is C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4cccc(NS(C)(=O)=O)c4)cc3F)c3c(N)ncnc32)C1.
What is the InChIKey of N-[3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluorophenoxy]phenyl]methanesulfonamide?
The InChIKey is HUTZJNUJLUQXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O4S/c1-3-22(35)33-11-5-7-17(14-33)34-26-23(25(28)29-15-30-26)24(31-34)20-10-9-19(13-21(20)27)38-18-8-4-6-16(12-18)32-39(2,36)37/h3-4,6,8-10,12-13,15,17,32H,1,5,7,11,14H2,2H3,(H2,28,29,30).
What are the key properties of N-[3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluorophenoxy]phenyl]methanesulfonamide?
N-[3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluorophenoxy]phenyl]methanesulfonamide has a molecular weight of 551.60 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluorophenoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 118494264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).