N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxy-6-(trifluoromethyl)benzamide

C29H28F3N7O3 — CID 138508332

About N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxy-6-(trifluoromethyl)benzamide

N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxy-6-(trifluoromethyl)benzamide (PubChem CID 138508332) has the molecular formula C29H28F3N7O3 and a molecular weight of 579.58 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-methoxy-6-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxy-6-(trifluoromethyl)benzamide
• PubChem CID: 138508332
• Molecular Formula: C29H28F3N7O3
• Molecular Weight: 579.58 g/mol
• Exact Mass: 579.22
• IUPAC Name: N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxy-6-(trifluoromethyl)benzamide
• SMILES: C=CC(=O)N1CCCC(n2nc(-c3ccc(CNC(=O)c4c(OC)cccc4C(F)(F)F)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C29H28F3N7O3/c1-3-22(40)38-13-5-6-19(15-38)39-27-24(26(33)35-16-36-27)25(37-39)18-11-9-17(10-12-18)14-34-28(41)23-20(29(30,31)32)7-4-8-21(23)42-2/h3-4,7-12,16,19H,1,5-6,13-15H2,2H3,(H,34,41)(H2,33,35,36)
• InChIKey: OTKMFLDXYWYSBS-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 128.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.58
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

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-methoxy-6-(trifluoromethyl)benzamide?

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-methoxy-6-(trifluoromethyl)benzamide (CID 138508332) is N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxy-6-(trifluoromethyl)benzamide.

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-methoxy-6-(trifluoromethyl)benzamide?

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-methoxy-6-(trifluoromethyl)benzamide is C=CC(=O)N1CCCC(n2nc(-c3ccc(CNC(=O)c4c(OC)cccc4C(F)(F)F)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-methoxy-6-(trifluoromethyl)benzamide?

The InChIKey is OTKMFLDXYWYSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N7O3/c1-3-22(40)38-13-5-6-19(15-38)39-27-24(26(33)35-16-36-27)25(37-39)18-11-9-17(10-12-18)14-34-28(41)23-20(29(30,31)32)7-4-8-21(23)42-2/h3-4,7-12,16,19H,1,5-6,13-15H2,2H3,(H,34,41)(H2,33,35,36).

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-methoxy-6-(trifluoromethyl)benzamide?

N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxy-6-(trifluoromethyl)benzamide has a molecular weight of 579.58 g/mol, XLogP of 4.38, 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-methoxy-6-(trifluoromethyl)benzamide is sourced from PubChem (CID 138508332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).