4-amino-1-[(3R)-1-[4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-N-(5-thiophen-2-yl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide

C₂₈H₂₉N₉O₃S — CID 154300800

About 4-amino-1-[(3R)-1-[4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-N-(5-thiophen-2-yl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide

4-amino-1-[(3R)-1-[4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-N-(5-thiophen-2-yl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 154300800) has the molecular formula C₂₈H₂₉N₉O₃S and a molecular weight of 571.67 g/mol. Its IUPAC name is 4-amino-1-[(3R)-1-[4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-N-(5-thiophen-2-yl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 4-amino-1-[(3R)-1-[4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-N-(5-thiophen-2-yl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
• PubChem CID: 154300800
• Molecular Formula: C₂₈H₂₉N₉O₃S
• Molecular Weight: 571.67 g/mol
• Exact Mass: 571.21
• IUPAC Name: 4-amino-1-[(3R)-1-[4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-N-(5-thiophen-2-yl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
• SMILES: CN(C)CC=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3nc4cc(-c5cccs5)ccc4o3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C28H29N9O3S/c1-35(2)11-4-8-22(38)36-12-3-6-18(15-36)37-26-23(25(29)30-16-31-26)24(34-37)27(39)33-28-32-19-14-17(9-10-20(19)40-28)21-7-5-13-41-21/h4-5,7-10,13-14,16,18H,3,6,11-12,15H2,1-2H3,(H2,29,30,31)(H,32,33,39)/t18-/m1/s1
• InChIKey: CLBMDOIIODQDOI-GOSISDBHSA-N
• XLogP: 3.81
• TPSA: 148.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.67
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(3R)-1-[4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-N-(5-thiophen-2-yl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide?

The IUPAC name of 4-amino-1-[(3R)-1-[4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-N-(5-thiophen-2-yl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 154300800) is 4-amino-1-[(3R)-1-[4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-N-(5-thiophen-2-yl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide.

What is the SMILES notation for 4-amino-1-[(3R)-1-[4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-N-(5-thiophen-2-yl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide?

The canonical SMILES for 4-amino-1-[(3R)-1-[4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-N-(5-thiophen-2-yl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide is CN(C)CC=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3nc4cc(-c5cccs5)ccc4o3)c3c(N)ncnc32)C1.

What is the InChIKey of 4-amino-1-[(3R)-1-[4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-N-(5-thiophen-2-yl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide?

The InChIKey is CLBMDOIIODQDOI-GOSISDBHSA-N. The full InChI is InChI=1S/C28H29N9O3S/c1-35(2)11-4-8-22(38)36-12-3-6-18(15-36)37-26-23(25(29)30-16-31-26)24(34-37)27(39)33-28-32-19-14-17(9-10-20(19)40-28)21-7-5-13-41-21/h4-5,7-10,13-14,16,18H,3,6,11-12,15H2,1-2H3,(H2,29,30,31)(H,32,33,39)/t18-/m1/s1.

What are the key properties of 4-amino-1-[(3R)-1-[4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-N-(5-thiophen-2-yl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide?

4-amino-1-[(3R)-1-[4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-N-(5-thiophen-2-yl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 571.67 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(3R)-1-[4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-N-(5-thiophen-2-yl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 154300800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154300800 — identifiers, structure, computed properties (public domain)

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