1-(3-bromophenyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide

C29H27BrN6O2 — CID 122296163

About 1-(3-bromophenyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide

1-(3-bromophenyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 122296163) has the molecular formula C29H27BrN6O2 and a molecular weight of 571.48 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(3-bromophenyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 122296163
• Molecular Formula: C29H27BrN6O2
• Molecular Weight: 571.48 g/mol
• Exact Mass: 570.14
• IUPAC Name: 1-(3-bromophenyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide
• SMILES: Cc1ccc(Nc2nc(C)cc(Nc3ccc(NC(=O)C4CC(=O)N(c5cccc(Br)c5)C4)cc3)n2)cc1
• InChI: InChI=1S/C29H27BrN6O2/c1-18-6-8-24(9-7-18)34-29-31-19(2)14-26(35-29)32-22-10-12-23(13-11-22)33-28(38)20-15-27(37)36(17-20)25-5-3-4-21(30)16-25/h3-14,16,20H,15,17H2,1-2H3,(H,33,38)(H2,31,32,34,35)
• InChIKey: UGWHEBYEBAEZME-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 99.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.48
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of 1-(3-bromophenyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide (CID 122296163) is 1-(3-bromophenyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for 1-(3-bromophenyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for 1-(3-bromophenyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide is Cc1ccc(Nc2nc(C)cc(Nc3ccc(NC(=O)C4CC(=O)N(c5cccc(Br)c5)C4)cc3)n2)cc1.

What is the InChIKey of 1-(3-bromophenyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide?

The InChIKey is UGWHEBYEBAEZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrN6O2/c1-18-6-8-24(9-7-18)34-29-31-19(2)14-26(35-29)32-22-10-12-23(13-11-22)33-28(38)20-15-27(37)36(17-20)25-5-3-4-21(30)16-25/h3-14,16,20H,15,17H2,1-2H3,(H,33,38)(H2,31,32,34,35).

What are the key properties of 1-(3-bromophenyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide?

1-(3-bromophenyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 571.48 g/mol, XLogP of 6.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromophenyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 122296163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).