6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-(2-hydroxyethylsulfonyl)-N-methoxypyrimidine-4-carboxamide

C19H24Cl2N6O6S — CID 87505531

About 6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-(2-hydroxyethylsulfonyl)-N-methoxypyrimidine-4-carboxamide

6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-(2-hydroxyethylsulfonyl)-N-methoxypyrimidine-4-carboxamide (PubChem CID 87505531) has the molecular formula C19H24Cl2N6O6S and a molecular weight of 535.41 g/mol. Its IUPAC name is 6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-(2-hydroxyethylsulfonyl)-N-methoxypyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-(2-hydroxyethylsulfonyl)-N-methoxypyrimidine-4-carboxamide
• PubChem CID: 87505531
• Molecular Formula: C19H24Cl2N6O6S
• Molecular Weight: 535.41 g/mol
• Exact Mass: 534.09
• IUPAC Name: 6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-(2-hydroxyethylsulfonyl)-N-methoxypyrimidine-4-carboxamide
• SMILES: CONC(=O)c1cc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)CC2)nc(S(=O)(=O)CCO)n1
• InChI: InChI=1S/C19H24Cl2N6O6S/c1-10-14(20)15(21)16(22-10)18(30)23-11-3-5-27(6-4-11)13-9-12(17(29)26-33-2)24-19(25-13)34(31,32)8-7-28/h9,11,22,28H,3-8H2,1-2H3,(H,23,30)(H,26,29)
• InChIKey: PSMOASLWVXVFDY-UHFFFAOYSA-N
• XLogP: 0.88
• TPSA: 166.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.41
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-(2-hydroxyethylsulfonyl)-N-methoxypyrimidine-4-carboxamide?

The IUPAC name of 6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-(2-hydroxyethylsulfonyl)-N-methoxypyrimidine-4-carboxamide (CID 87505531) is 6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-(2-hydroxyethylsulfonyl)-N-methoxypyrimidine-4-carboxamide.

What is the SMILES notation for 6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-(2-hydroxyethylsulfonyl)-N-methoxypyrimidine-4-carboxamide?

The canonical SMILES for 6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-(2-hydroxyethylsulfonyl)-N-methoxypyrimidine-4-carboxamide is CONC(=O)c1cc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)CC2)nc(S(=O)(=O)CCO)n1.

What is the InChIKey of 6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-(2-hydroxyethylsulfonyl)-N-methoxypyrimidine-4-carboxamide?

The InChIKey is PSMOASLWVXVFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24Cl2N6O6S/c1-10-14(20)15(21)16(22-10)18(30)23-11-3-5-27(6-4-11)13-9-12(17(29)26-33-2)24-19(25-13)34(31,32)8-7-28/h9,11,22,28H,3-8H2,1-2H3,(H,23,30)(H,26,29).

What are the key properties of 6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-(2-hydroxyethylsulfonyl)-N-methoxypyrimidine-4-carboxamide?

6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-(2-hydroxyethylsulfonyl)-N-methoxypyrimidine-4-carboxamide has a molecular weight of 535.41 g/mol, XLogP of 0.88, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-2-(2-hydroxyethylsulfonyl)-N-methoxypyrimidine-4-carboxamide is sourced from PubChem (CID 87505531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).