4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide

C₂₀H₁₅Cl₃N₆OS — CID 170563493

About 4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide

4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide (PubChem CID 170563493) has the molecular formula C₂₀H₁₅Cl₃N₆OS and a molecular weight of 493.81 g/mol. Its IUPAC name is 4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide
• PubChem CID: 170563493
• Molecular Formula: C₂₀H₁₅Cl₃N₆OS
• Molecular Weight: 493.81 g/mol
• Exact Mass: 492.01
• IUPAC Name: 4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide
• SMILES: Cn1nccc1Nc1ncc(Cl)c(-c2csc(C(=O)NCc3ccc(Cl)cc3Cl)c2)n1
• InChI: InChI=1S/C20H15Cl3N6OS/c1-29-17(4-5-26-29)27-20-25-9-15(23)18(28-20)12-6-16(31-10-12)19(30)24-8-11-2-3-13(21)7-14(11)22/h2-7,9-10H,8H2,1H3,(H,24,30)(H,25,27,28)
• InChIKey: OKPGXOYIJURCQP-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.81
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide?

The IUPAC name of 4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide (CID 170563493) is 4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide.

What is the SMILES notation for 4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide?

The canonical SMILES for 4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide is Cn1nccc1Nc1ncc(Cl)c(-c2csc(C(=O)NCc3ccc(Cl)cc3Cl)c2)n1.

What is the InChIKey of 4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide?

The InChIKey is OKPGXOYIJURCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl3N6OS/c1-29-17(4-5-26-29)27-20-25-9-15(23)18(28-20)12-6-16(31-10-12)19(30)24-8-11-2-3-13(21)7-14(11)22/h2-7,9-10H,8H2,1H3,(H,24,30)(H,25,27,28).

What are the key properties of 4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide?

4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide has a molecular weight of 493.81 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 170563493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170563493 — identifiers, structure, computed properties (public domain)

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