4-amino-N-[2-bromo-4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide

C24H27BrN8O3 — CID 130275774

About 4-amino-N-[2-bromo-4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide

4-amino-N-[2-bromo-4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 130275774) has the molecular formula C24H27BrN8O3 and a molecular weight of 555.44 g/mol. Its IUPAC name is 4-amino-N-[2-bromo-4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-[2-bromo-4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
• PubChem CID: 130275774
• Molecular Formula: C24H27BrN8O3
• Molecular Weight: 555.44 g/mol
• Exact Mass: 554.14
• IUPAC Name: 4-amino-N-[2-bromo-4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
• SMILES: C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3ccc(CC(=O)N(C)C)cc3Br)c3c(N)ncnc32)C1
• InChI: InChI=1S/C24H27BrN8O3/c1-4-18(34)32-9-5-6-15(12-32)33-23-20(22(26)27-13-28-23)21(30-33)24(36)29-17-8-7-14(10-16(17)25)11-19(35)31(2)3/h4,7-8,10,13,15H,1,5-6,9,11-12H2,2-3H3,(H,29,36)(H2,26,27,28)/t15-/m1/s1
• InChIKey: XAALVZFXBQBCPW-OAHLLOKOSA-N
• XLogP: 2.40
• TPSA: 139.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.44
LogP ≤ 5	2.40
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 4-amino-N-[2-bromo-4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?

The IUPAC name of 4-amino-N-[2-bromo-4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 130275774) is 4-amino-N-[2-bromo-4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide.

What is the SMILES notation for 4-amino-N-[2-bromo-4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?

The canonical SMILES for 4-amino-N-[2-bromo-4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide is C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3ccc(CC(=O)N(C)C)cc3Br)c3c(N)ncnc32)C1.

What is the InChIKey of 4-amino-N-[2-bromo-4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?

The InChIKey is XAALVZFXBQBCPW-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H27BrN8O3/c1-4-18(34)32-9-5-6-15(12-32)33-23-20(22(26)27-13-28-23)21(30-33)24(36)29-17-8-7-14(10-16(17)25)11-19(35)31(2)3/h4,7-8,10,13,15H,1,5-6,9,11-12H2,2-3H3,(H,29,36)(H2,26,27,28)/t15-/m1/s1.

What are the key properties of 4-amino-N-[2-bromo-4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?

4-amino-N-[2-bromo-4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 555.44 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[2-bromo-4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 130275774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).