4-[3-(1,3-benzothiazol-2-yl)-2-methoxyanilino]-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide

C25H24N8O2S — CID 171818672

About 4-[3-(1,3-benzothiazol-2-yl)-2-methoxyanilino]-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide

4-[3-(1,3-benzothiazol-2-yl)-2-methoxyanilino]-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide (PubChem CID 171818672) has the molecular formula C25H24N8O2S and a molecular weight of 500.59 g/mol. Its IUPAC name is 4-[3-(1,3-benzothiazol-2-yl)-2-methoxyanilino]-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[3-(1,3-benzothiazol-2-yl)-2-methoxyanilino]-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
• PubChem CID: 171818672
• Molecular Formula: C25H24N8O2S
• Molecular Weight: 500.59 g/mol
• Exact Mass: 500.17
• IUPAC Name: 4-[3-(1,3-benzothiazol-2-yl)-2-methoxyanilino]-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
• SMILES: COc1c(Nc2nc(Nc3cnn(C(C)C)c3)ncc2C(N)=O)cccc1-c1nc2ccccc2s1
• InChI: InChI=1S/C25H24N8O2S/c1-14(2)33-13-15(11-28-33)29-25-27-12-17(22(26)34)23(32-25)30-19-9-6-7-16(21(19)35-3)24-31-18-8-4-5-10-20(18)36-24/h4-14H,1-3H3,(H2,26,34)(H2,27,29,30,32)
• InChIKey: MCHGAUMOHPKDST-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 132.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.59
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-benzothiazol-2-yl)-2-methoxyanilino]-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?

The IUPAC name of 4-[3-(1,3-benzothiazol-2-yl)-2-methoxyanilino]-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide (CID 171818672) is 4-[3-(1,3-benzothiazol-2-yl)-2-methoxyanilino]-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide.

What is the SMILES notation for 4-[3-(1,3-benzothiazol-2-yl)-2-methoxyanilino]-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?

The canonical SMILES for 4-[3-(1,3-benzothiazol-2-yl)-2-methoxyanilino]-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide is COc1c(Nc2nc(Nc3cnn(C(C)C)c3)ncc2C(N)=O)cccc1-c1nc2ccccc2s1.

What is the InChIKey of 4-[3-(1,3-benzothiazol-2-yl)-2-methoxyanilino]-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?

The InChIKey is MCHGAUMOHPKDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O2S/c1-14(2)33-13-15(11-28-33)29-25-27-12-17(22(26)34)23(32-25)30-19-9-6-7-16(21(19)35-3)24-31-18-8-4-5-10-20(18)36-24/h4-14H,1-3H3,(H2,26,34)(H2,27,29,30,32).

What are the key properties of 4-[3-(1,3-benzothiazol-2-yl)-2-methoxyanilino]-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?

4-[3-(1,3-benzothiazol-2-yl)-2-methoxyanilino]-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 500.59 g/mol, XLogP of 5.13, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(1,3-benzothiazol-2-yl)-2-methoxyanilino]-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 171818672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).