4-amino-N-(5-chloro-1,3-benzoxazol-2-yl)-7-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-5-carboxamide

C23H25ClN8O3 — CID 121296141

About 4-amino-N-(5-chloro-1,3-benzoxazol-2-yl)-7-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-5-carboxamide

4-amino-N-(5-chloro-1,3-benzoxazol-2-yl)-7-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 121296141) has the molecular formula C23H25ClN8O3 and a molecular weight of 496.96 g/mol. Its IUPAC name is 4-amino-N-(5-chloro-1,3-benzoxazol-2-yl)-7-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-5,6-dihydropyrrolo[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]azetidin-3-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-5-carboxamide
• PubChem CID: 121296141
• Molecular Formula: C23H25ClN8O3
• Molecular Weight: 496.96 g/mol
• Exact Mass: 496.17
• IUPAC Name: 4-amino-N-(5-chloro-1,3-benzoxazol-2-yl)-7-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-5-carboxamide
• SMILES: CN(C)C/C=C/C(=O)N1CC(N2CC(C(=O)Nc3nc4cc(Cl)ccc4o3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C23H25ClN8O3/c1-30(2)7-3-4-18(33)31-9-14(10-31)32-11-15(19-20(25)26-12-27-21(19)32)22(34)29-23-28-16-8-13(24)5-6-17(16)35-23/h3-6,8,12,14-15H,7,9-11H2,1-2H3,(H2,25,26,27)(H,28,29,34)/b4-3+
• InChIKey: OATSLRIJQCVEAS-ONEGZZNKSA-N
• XLogP: 1.72
• TPSA: 133.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.96
LogP ≤ 5	1.72
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]azetidin-3-yl]-5,6-dihydropyrrolo[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]azetidin-3-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 121296141) is 4-amino-N-(5-chloro-1,3-benzoxazol-2-yl)-7-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-5,6-dihydropyrrolo[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]azetidin-3-yl]-5,6-dihydropyrrolo[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]azetidin-3-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-5-carboxamide is CN(C)C/C=C/C(=O)N1CC(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]azetidin-3-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-5-carboxamide?

The InChIKey is OATSLRIJQCVEAS-ONEGZZNKSA-N. The full InChI is InChI=1S/C23H25ClN8O3/c1-30(2)7-3-4-18(33)31-9-14(10-31)32-11-15(19-20(25)26-12-27-21(19)32)22(34)29-23-28-16-8-13(24)5-6-17(16)35-23/h3-6,8,12,14-15H,7,9-11H2,1-2H3,(H2,25,26,27)(H,28,29,34)/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]azetidin-3-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-5-carboxamide?

4-amino-N-(5-chloro-1,3-benzoxazol-2-yl)-7-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 496.96 g/mol, XLogP of 1.72, 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]azetidin-3-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 121296141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).