4-amino-6-[4-(4-chloro-N-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino)piperidin-1-yl]pyrimidine-5-carboximidoyl bromide

C22H28BrClN8O2 — CID 143255923

About 4-amino-6-[4-(4-chloro-N-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino)piperidin-1-yl]pyrimidine-5-carboximidoyl bromide

4-amino-6-[4-(4-chloro-N-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino)piperidin-1-yl]pyrimidine-5-carboximidoyl bromide (PubChem CID 143255923) has the molecular formula C22H28BrClN8O2 and a molecular weight of 551.88 g/mol. Its IUPAC name is 4-amino-6-[4-(4-chloro-N-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino)piperidin-1-yl]pyrimidine-5-carboximidoyl bromide.

Molecular Properties

• Compound Name: 4-amino-6-[4-(4-chloro-N-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino)piperidin-1-yl]pyrimidine-5-carboximidoyl bromide
• PubChem CID: 143255923
• Molecular Formula: C22H28BrClN8O2
• Molecular Weight: 551.88 g/mol
• Exact Mass: 550.12
• IUPAC Name: 4-amino-6-[4-(4-chloro-N-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino)piperidin-1-yl]pyrimidine-5-carboximidoyl bromide
• SMILES: [H]/N=C(\Br)c1c(N)ncnc1N1CCC(N(C(=O)C(=O)NCCN(C)C)c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C22H28BrClN8O2/c1-30(2)12-9-27-21(33)22(34)32(15-5-3-14(24)4-6-15)16-7-10-31(11-8-16)20-17(18(23)25)19(26)28-13-29-20/h3-6,13,16,25H,7-12H2,1-2H3,(H,27,33)(H2,26,28,29)/b25-18-
• InChIKey: XYWWLVJCNANPQV-BWAHOGKJSA-N
• XLogP: 2.11
• TPSA: 131.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.88
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[4-(4-chloro-N-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino)piperidin-1-yl]pyrimidine-5-carboximidoyl bromide?

The IUPAC name of 4-amino-6-[4-(4-chloro-N-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino)piperidin-1-yl]pyrimidine-5-carboximidoyl bromide (CID 143255923) is 4-amino-6-[4-(4-chloro-N-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino)piperidin-1-yl]pyrimidine-5-carboximidoyl bromide.

What is the SMILES notation for 4-amino-6-[4-(4-chloro-N-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino)piperidin-1-yl]pyrimidine-5-carboximidoyl bromide?

The canonical SMILES for 4-amino-6-[4-(4-chloro-N-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino)piperidin-1-yl]pyrimidine-5-carboximidoyl bromide is [H]/N=C(\Br)c1c(N)ncnc1N1CCC(N(C(=O)C(=O)NCCN(C)C)c2ccc(Cl)cc2)CC1.

What is the InChIKey of 4-amino-6-[4-(4-chloro-N-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino)piperidin-1-yl]pyrimidine-5-carboximidoyl bromide?

The InChIKey is XYWWLVJCNANPQV-BWAHOGKJSA-N. The full InChI is InChI=1S/C22H28BrClN8O2/c1-30(2)12-9-27-21(33)22(34)32(15-5-3-14(24)4-6-15)16-7-10-31(11-8-16)20-17(18(23)25)19(26)28-13-29-20/h3-6,13,16,25H,7-12H2,1-2H3,(H,27,33)(H2,26,28,29)/b25-18-.

What are the key properties of 4-amino-6-[4-(4-chloro-N-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino)piperidin-1-yl]pyrimidine-5-carboximidoyl bromide?

4-amino-6-[4-(4-chloro-N-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino)piperidin-1-yl]pyrimidine-5-carboximidoyl bromide has a molecular weight of 551.88 g/mol, XLogP of 2.11, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-6-[4-(4-chloro-N-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino)piperidin-1-yl]pyrimidine-5-carboximidoyl bromide is sourced from PubChem (CID 143255923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).