[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone

C27H28N6O — CID 122348444

About [4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone

[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone (PubChem CID 122348444) has the molecular formula C27H28N6O and a molecular weight of 452.56 g/mol. Its IUPAC name is [4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone.

Molecular Properties

• Compound Name: [4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
• PubChem CID: 122348444
• Molecular Formula: C27H28N6O
• Molecular Weight: 452.56 g/mol
• Exact Mass: 452.23
• IUPAC Name: [4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
• SMILES: Cc1ccc(Nc2nc(C)cc(N3CCN(C(=O)c4ccc(-n5cccc5)cc4)CC3)n2)cc1
• InChI: InChI=1S/C27H28N6O/c1-20-5-9-23(10-6-20)29-27-28-21(2)19-25(30-27)32-15-17-33(18-16-32)26(34)22-7-11-24(12-8-22)31-13-3-4-14-31/h3-14,19H,15-18H2,1-2H3,(H,28,29,30)
• InChIKey: TWIAGACRPPNEOU-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.56
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone?

The IUPAC name of [4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone (CID 122348444) is [4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone.

What is the SMILES notation for [4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone?

The canonical SMILES for [4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone is Cc1ccc(Nc2nc(C)cc(N3CCN(C(=O)c4ccc(-n5cccc5)cc4)CC3)n2)cc1.

What is the InChIKey of [4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone?

The InChIKey is TWIAGACRPPNEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O/c1-20-5-9-23(10-6-20)29-27-28-21(2)19-25(30-27)32-15-17-33(18-16-32)26(34)22-7-11-24(12-8-22)31-13-3-4-14-31/h3-14,19H,15-18H2,1-2H3,(H,28,29,30).

What are the key properties of [4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone?

[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone has a molecular weight of 452.56 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone is sourced from PubChem (CID 122348444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).