(3S)-1-(3-bromophenyl)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide

C24H25BrN6O2 — CID 122287355

About (3S)-1-(3-bromophenyl)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide

(3S)-1-(3-bromophenyl)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 122287355) has the molecular formula C24H25BrN6O2 and a molecular weight of 509.41 g/mol. Its IUPAC name is (3S)-1-(3-bromophenyl)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-(3-bromophenyl)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 122287355
• Molecular Formula: C24H25BrN6O2
• Molecular Weight: 509.41 g/mol
• Exact Mass: 508.12
• IUPAC Name: (3S)-1-(3-bromophenyl)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide
• SMILES: Cc1cc(N(C)C)nc(Nc2ccc(NC(=O)[C@H]3CC(=O)N(c4cccc(Br)c4)C3)cc2)n1
• InChI: InChI=1S/C24H25BrN6O2/c1-15-11-21(30(2)3)29-24(26-15)28-19-9-7-18(8-10-19)27-23(33)16-12-22(32)31(14-16)20-6-4-5-17(25)13-20/h4-11,13,16H,12,14H2,1-3H3,(H,27,33)(H,26,28,29)/t16-/m0/s1
• InChIKey: DSUKORCJBBVRDS-INIZCTEOSA-N
• XLogP: 4.35
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.41
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3S)-1-(3-bromophenyl)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide (CID 122287355) is (3S)-1-(3-bromophenyl)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide.

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

The canonical SMILES for (3S)-1-(3-bromophenyl)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide is Cc1cc(N(C)C)nc(Nc2ccc(NC(=O)[C@H]3CC(=O)N(c4cccc(Br)c4)C3)cc2)n1.

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

The InChIKey is DSUKORCJBBVRDS-INIZCTEOSA-N. The full InChI is InChI=1S/C24H25BrN6O2/c1-15-11-21(30(2)3)29-24(26-15)28-19-9-7-18(8-10-19)27-23(33)16-12-22(32)31(14-16)20-6-4-5-17(25)13-20/h4-11,13,16H,12,14H2,1-3H3,(H,27,33)(H,26,28,29)/t16-/m0/s1.

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

(3S)-1-(3-bromophenyl)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 509.41 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(3-bromophenyl)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 122287355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).