4-amino-N-[4-[2-[methoxy(methyl)amino]-2-oxoethyl]-2-methylphenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide

C25H30N8O4 — CID 130276368

About 4-amino-N-[4-[2-[methoxy(methyl)amino]-2-oxoethyl]-2-methylphenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide

4-amino-N-[4-[2-[methoxy(methyl)amino]-2-oxoethyl]-2-methylphenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 130276368) has the molecular formula C25H30N8O4 and a molecular weight of 506.57 g/mol. Its IUPAC name is 4-amino-N-[4-[2-[methoxy(methyl)amino]-2-oxoethyl]-2-methylphenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-[4-[2-[methoxy(methyl)amino]-2-oxoethyl]-2-methylphenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
• PubChem CID: 130276368
• Molecular Formula: C25H30N8O4
• Molecular Weight: 506.57 g/mol
• Exact Mass: 506.24
• IUPAC Name: 4-amino-N-[4-[2-[methoxy(methyl)amino]-2-oxoethyl]-2-methylphenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
• SMILES: C=CC(=O)N1CCCC(n2nc(C(=O)Nc3ccc(CC(=O)N(C)OC)cc3C)c3c(N)ncnc32)C1
• InChI: InChI=1S/C25H30N8O4/c1-5-19(34)32-10-6-7-17(13-32)33-24-21(23(26)27-14-28-24)22(30-33)25(36)29-18-9-8-16(11-15(18)2)12-20(35)31(3)37-4/h5,8-9,11,14,17H,1,6-7,10,12-13H2,2-4H3,(H,29,36)(H2,26,27,28)
• InChIKey: JRJJWQAWVFEJHN-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 148.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.57
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-[2-[methoxy(methyl)amino]-2-oxoethyl]-2-methylphenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide?

The IUPAC name of 4-amino-N-[4-[2-[methoxy(methyl)amino]-2-oxoethyl]-2-methylphenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 130276368) is 4-amino-N-[4-[2-[methoxy(methyl)amino]-2-oxoethyl]-2-methylphenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide.

What is the SMILES notation for 4-amino-N-[4-[2-[methoxy(methyl)amino]-2-oxoethyl]-2-methylphenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide?

The canonical SMILES for 4-amino-N-[4-[2-[methoxy(methyl)amino]-2-oxoethyl]-2-methylphenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide is C=CC(=O)N1CCCC(n2nc(C(=O)Nc3ccc(CC(=O)N(C)OC)cc3C)c3c(N)ncnc32)C1.

What is the InChIKey of 4-amino-N-[4-[2-[methoxy(methyl)amino]-2-oxoethyl]-2-methylphenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide?

The InChIKey is JRJJWQAWVFEJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O4/c1-5-19(34)32-10-6-7-17(13-32)33-24-21(23(26)27-14-28-24)22(30-33)25(36)29-18-9-8-16(11-15(18)2)12-20(35)31(3)37-4/h5,8-9,11,14,17H,1,6-7,10,12-13H2,2-4H3,(H,29,36)(H2,26,27,28).

What are the key properties of 4-amino-N-[4-[2-[methoxy(methyl)amino]-2-oxoethyl]-2-methylphenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide?

4-amino-N-[4-[2-[methoxy(methyl)amino]-2-oxoethyl]-2-methylphenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 506.57 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[4-[2-[methoxy(methyl)amino]-2-oxoethyl]-2-methylphenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 130276368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).