4-[4-amino-1-[(3R)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide

C30H35N9O2 — CID 123388437

About 4-[4-amino-1-[(3R)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide

4-[4-amino-1-[(3R)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide (PubChem CID 123388437) has the molecular formula C30H35N9O2 and a molecular weight of 553.67 g/mol. Its IUPAC name is 4-[4-amino-1-[(3R)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 4-[4-amino-1-[(3R)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide
• PubChem CID: 123388437
• Molecular Formula: C30H35N9O2
• Molecular Weight: 553.67 g/mol
• Exact Mass: 553.29
• IUPAC Name: 4-[4-amino-1-[(3R)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide
• SMILES: CC(C)c1ccnc(NC(=O)c2ccc(-c3nn([C@@H]4CCN(C(=O)C=CCN(C)C)C4)c4ncnc(N)c34)cc2)c1
• InChI: InChI=1S/C30H35N9O2/c1-19(2)22-11-13-32-24(16-22)35-30(41)21-9-7-20(8-10-21)27-26-28(31)33-18-34-29(26)39(36-27)23-12-15-38(17-23)25(40)6-5-14-37(3)4/h5-11,13,16,18-19,23H,12,14-15,17H2,1-4H3,(H2,31,33,34)(H,32,35,41)/t23-/m1/s1
• InChIKey: VRNRLNWHBZHRQB-HSZRJFAPSA-N
• XLogP: 3.74
• TPSA: 135.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.67
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[(3R)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide?

The IUPAC name of 4-[4-amino-1-[(3R)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide (CID 123388437) is 4-[4-amino-1-[(3R)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide.

What is the SMILES notation for 4-[4-amino-1-[(3R)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide?

The canonical SMILES for 4-[4-amino-1-[(3R)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide is CC(C)c1ccnc(NC(=O)c2ccc(-c3nn([C@@H]4CCN(C(=O)C=CCN(C)C)C4)c4ncnc(N)c34)cc2)c1.

What is the InChIKey of 4-[4-amino-1-[(3R)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide?

The InChIKey is VRNRLNWHBZHRQB-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H35N9O2/c1-19(2)22-11-13-32-24(16-22)35-30(41)21-9-7-20(8-10-21)27-26-28(31)33-18-34-29(26)39(36-27)23-12-15-38(17-23)25(40)6-5-14-37(3)4/h5-11,13,16,18-19,23H,12,14-15,17H2,1-4H3,(H2,31,33,34)(H,32,35,41)/t23-/m1/s1.

What are the key properties of 4-[4-amino-1-[(3R)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide?

4-[4-amino-1-[(3R)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide has a molecular weight of 553.67 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-1-[(3R)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide is sourced from PubChem (CID 123388437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).