N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-[(5-methyl-2-pyridinyl)amino]thieno[3,2-d]pyrimidine-7-carboxamide

C21H16BrCl2N5O2S — CID 89252804

About N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-[(5-methyl-2-pyridinyl)amino]thieno[3,2-d]pyrimidine-7-carboxamide

N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-[(5-methyl-2-pyridinyl)amino]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 89252804) has the molecular formula C21H16BrCl2N5O2S and a molecular weight of 553.27 g/mol. Its IUPAC name is N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-[(5-methyl-2-pyridinyl)amino]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-[(5-methyl-2-pyridinyl)amino]thieno[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 89252804
• Molecular Formula: C21H16BrCl2N5O2S
• Molecular Weight: 553.27 g/mol
• Exact Mass: 550.96
• IUPAC Name: N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-[(5-methyl-2-pyridinyl)amino]thieno[3,2-d]pyrimidine-7-carboxamide
• SMILES: COc1c(Cl)c(NC(=O)c2csc3c(Nc4ccc(C)cn4)ncnc23)c(Cl)c(C)c1Br
• InChI: InChI=1S/C21H16BrCl2N5O2S/c1-9-4-5-12(25-6-9)28-20-19-16(26-8-27-20)11(7-32-19)21(30)29-17-14(23)10(2)13(22)18(31-3)15(17)24/h4-8H,1-3H3,(H,29,30)(H,25,26,27,28)
• InChIKey: CZTASNQVIYALHD-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 89.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.27
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-[(5-methyl-2-pyridinyl)amino]thieno[3,2-d]pyrimidine-7-carboxamide?

The IUPAC name of N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-[(5-methyl-2-pyridinyl)amino]thieno[3,2-d]pyrimidine-7-carboxamide (CID 89252804) is N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-[(5-methyl-2-pyridinyl)amino]thieno[3,2-d]pyrimidine-7-carboxamide.

What is the SMILES notation for N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-[(5-methyl-2-pyridinyl)amino]thieno[3,2-d]pyrimidine-7-carboxamide?

The canonical SMILES for N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-[(5-methyl-2-pyridinyl)amino]thieno[3,2-d]pyrimidine-7-carboxamide is COc1c(Cl)c(NC(=O)c2csc3c(Nc4ccc(C)cn4)ncnc23)c(Cl)c(C)c1Br.

What is the InChIKey of N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-[(5-methyl-2-pyridinyl)amino]thieno[3,2-d]pyrimidine-7-carboxamide?

The InChIKey is CZTASNQVIYALHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrCl2N5O2S/c1-9-4-5-12(25-6-9)28-20-19-16(26-8-27-20)11(7-32-19)21(30)29-17-14(23)10(2)13(22)18(31-3)15(17)24/h4-8H,1-3H3,(H,29,30)(H,25,26,27,28).

What are the key properties of N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-[(5-methyl-2-pyridinyl)amino]thieno[3,2-d]pyrimidine-7-carboxamide?

N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-[(5-methyl-2-pyridinyl)amino]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 553.27 g/mol, XLogP of 6.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-[(5-methyl-2-pyridinyl)amino]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 89252804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).