N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-3-methoxybenzamide

C28H28FN7O3 — CID 118579304

IUPACN-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-3-methoxybenzamide
SMILESC=CC(=O)N1CCCC(n2nc(-c3ccc(CNC(=O)c4cccc(OC)c4F)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C28H28FN7O3/c1-3-22(37)35-13-5-6-19(15-35)36-27-23(26(30)32-16-33-27)25(34-36)18-11-9-17(10-12-18)14-31-28(38)20-7-4-8-21(39-2)24(20)29/h3-4,7-12,16,19H,1,5-6,13-15H2,2H3,(H,31,38)(H2,30,32,33)
InChIKeyIJUHSBHWAOPMBI-UHFFFAOYSA-N
MW529.58 g/mol
LogP3.50
Rot. Bonds7

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

N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-3-methoxybenzamide (PubChem CID 118579304) has the molecular formula C28H28FN7O3 and a molecular weight of 529.58 g/mol. Its IUPAC name is N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-3-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-3-methoxybenzamide
PubChem CID118579304
Molecular FormulaC28H28FN7O3
Molecular Weight529.58 g/mol
Exact Mass529.22
IUPAC NameN-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-3-methoxybenzamide
SMILESC=CC(=O)N1CCCC(n2nc(-c3ccc(CNC(=O)c4cccc(OC)c4F)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C28H28FN7O3/c1-3-22(37)35-13-5-6-19(15-35)36-27-23(26(30)32-16-33-27)25(34-36)18-11-9-17(10-12-18)14-31-28(38)20-7-4-8-21(39-2)24(20)29/h3-4,7-12,16,19H,1,5-6,13-15H2,2H3,(H,31,38)(H2,30,32,33)
InChIKeyIJUHSBHWAOPMBI-UHFFFAOYSA-N
XLogP3.50
TPSA128.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.58
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-3-methoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-3-methoxybenzamide?
The IUPAC name of N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-3-methoxybenzamide (CID 118579304) is N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-3-methoxybenzamide.
What is the SMILES notation for N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-3-methoxybenzamide?
The canonical SMILES for N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-3-methoxybenzamide is C=CC(=O)N1CCCC(n2nc(-c3ccc(CNC(=O)c4cccc(OC)c4F)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-3-methoxybenzamide?
The InChIKey is IJUHSBHWAOPMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O3/c1-3-22(37)35-13-5-6-19(15-35)36-27-23(26(30)32-16-33-27)25(34-36)18-11-9-17(10-12-18)14-31-28(38)20-7-4-8-21(39-2)24(20)29/h3-4,7-12,16,19H,1,5-6,13-15H2,2H3,(H,31,38)(H2,30,32,33).
What are the key properties of N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-3-methoxybenzamide?
N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-3-methoxybenzamide has a molecular weight of 529.58 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-3-methoxybenzamide is sourced from PubChem (CID 118579304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).