(2R)-1-tert-butyl-2-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidin-1-ium-1-carboxylic acid

C30H37N6O4+ — CID 87724908

About (2R)-1-tert-butyl-2-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidin-1-ium-1-carboxylic acid

(2R)-1-tert-butyl-2-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 87724908) has the molecular formula C30H37N6O4+ and a molecular weight of 545.66 g/mol. Its IUPAC name is (2R)-1-tert-butyl-2-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1-tert-butyl-2-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidin-1-ium-1-carboxylic acid
• PubChem CID: 87724908
• Molecular Formula: C30H37N6O4+
• Molecular Weight: 545.66 g/mol
• Exact Mass: 545.29
• IUPAC Name: (2R)-1-tert-butyl-2-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidin-1-ium-1-carboxylic acid
• SMILES: CC(C)(C)[N+]1(C(=O)O)CCC[C@@H]1C(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
• InChI: InChI=1S/C30H36N6O4/c1-30(2,3)36(29(38)39)18-4-5-26(36)27(37)32-22-8-6-21(7-9-22)25-14-15-31-28(34-25)33-23-10-12-24(13-11-23)35-16-19-40-20-17-35/h6-15,26H,4-5,16-20H2,1-3H3,(H2-,31,32,33,34,37,38,39)/p+1/t26-,36?/m1/s1
• InChIKey: MHDZGMWEEYTEDA-IERCKHOLSA-O
• XLogP: 5.12
• TPSA: 116.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.66
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-tert-butyl-2-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidin-1-ium-1-carboxylic acid?

The IUPAC name of (2R)-1-tert-butyl-2-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidin-1-ium-1-carboxylic acid (CID 87724908) is (2R)-1-tert-butyl-2-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidin-1-ium-1-carboxylic acid.

What is the SMILES notation for (2R)-1-tert-butyl-2-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidin-1-ium-1-carboxylic acid?

The canonical SMILES for (2R)-1-tert-butyl-2-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidin-1-ium-1-carboxylic acid is CC(C)(C)[N+]1(C(=O)O)CCC[C@@H]1C(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1.

What is the InChIKey of (2R)-1-tert-butyl-2-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidin-1-ium-1-carboxylic acid?

The InChIKey is MHDZGMWEEYTEDA-IERCKHOLSA-O. The full InChI is InChI=1S/C30H36N6O4/c1-30(2,3)36(29(38)39)18-4-5-26(36)27(37)32-22-8-6-21(7-9-22)25-14-15-31-28(34-25)33-23-10-12-24(13-11-23)35-16-19-40-20-17-35/h6-15,26H,4-5,16-20H2,1-3H3,(H2-,31,32,33,34,37,38,39)/p+1/t26-,36?/m1/s1.

What are the key properties of (2R)-1-tert-butyl-2-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidin-1-ium-1-carboxylic acid?

(2R)-1-tert-butyl-2-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 545.66 g/mol, XLogP of 5.12, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-tert-butyl-2-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 87724908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).