4-amino-N-(5-chloro-1,3-benzoxazol-2-yl)-7-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide

C24H25ClN8O3 — CID 118519826

About 4-amino-N-(5-chloro-1,3-benzoxazol-2-yl)-7-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide

4-amino-N-(5-chloro-1,3-benzoxazol-2-yl)-7-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 118519826) has the molecular formula C24H25ClN8O3 and a molecular weight of 508.97 g/mol. Its IUPAC name is 4-amino-N-(5-chloro-1,3-benzoxazol-2-yl)-7-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-(5-chloro-1,3-benzoxazol-2-yl)-7-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
• PubChem CID: 118519826
• Molecular Formula: C24H25ClN8O3
• Molecular Weight: 508.97 g/mol
• Exact Mass: 508.17
• IUPAC Name: 4-amino-N-(5-chloro-1,3-benzoxazol-2-yl)-7-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
• SMILES: CN(C)C/C=C/C(=O)N1CCC(n2cc(C(=O)Nc3nc4cc(Cl)ccc4o3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C24H25ClN8O3/c1-31(2)8-3-4-19(34)32-9-7-15(11-32)33-12-16(20-21(26)27-13-28-22(20)33)23(35)30-24-29-17-10-14(25)5-6-18(17)36-24/h3-6,10,12-13,15H,7-9,11H2,1-2H3,(H2,26,27,28)(H,29,30,35)/b4-3+
• InChIKey: ZWNMXIMNCMHVRJ-ONEGZZNKSA-N
• XLogP: 2.95
• TPSA: 135.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.97
LogP ≤ 5	2.95
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-amino-N-(5-chloro-1,3-benzoxazol-2-yl)-7-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide?

The IUPAC name of 4-amino-N-(5-chloro-1,3-benzoxazol-2-yl)-7-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 118519826) is 4-amino-N-(5-chloro-1,3-benzoxazol-2-yl)-7-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide.

What is the SMILES notation for 4-amino-N-(5-chloro-1,3-benzoxazol-2-yl)-7-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide?

The canonical SMILES for 4-amino-N-(5-chloro-1,3-benzoxazol-2-yl)-7-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide is CN(C)C/C=C/C(=O)N1CCC(n2cc(C(=O)Nc3nc4cc(Cl)ccc4o3)c3c(N)ncnc32)C1.

What is the InChIKey of 4-amino-N-(5-chloro-1,3-benzoxazol-2-yl)-7-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide?

The InChIKey is ZWNMXIMNCMHVRJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C24H25ClN8O3/c1-31(2)8-3-4-19(34)32-9-7-15(11-32)33-12-16(20-21(26)27-13-28-22(20)33)23(35)30-24-29-17-10-14(25)5-6-18(17)36-24/h3-6,10,12-13,15H,7-9,11H2,1-2H3,(H2,26,27,28)(H,29,30,35)/b4-3+.

What are the key properties of 4-amino-N-(5-chloro-1,3-benzoxazol-2-yl)-7-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide?

4-amino-N-(5-chloro-1,3-benzoxazol-2-yl)-7-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 508.97 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-(5-chloro-1,3-benzoxazol-2-yl)-7-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 118519826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).