(2R)-2-[2-[[5-bromo-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]-3-oxo-N-propylpropanamide

C27H31BrN6O4 — CID 88577210

About (2R)-2-[2-[[5-bromo-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]-3-oxo-N-propylpropanamide

(2R)-2-[2-[[5-bromo-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]-3-oxo-N-propylpropanamide (PubChem CID 88577210) has the molecular formula C27H31BrN6O4 and a molecular weight of 583.49 g/mol. Its IUPAC name is (2R)-2-[2-[[5-bromo-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]-3-oxo-N-propylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[2-[[5-bromo-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]-3-oxo-N-propylpropanamide
• PubChem CID: 88577210
• Molecular Formula: C27H31BrN6O4
• Molecular Weight: 583.49 g/mol
• Exact Mass: 582.16
• IUPAC Name: (2R)-2-[2-[[5-bromo-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]-3-oxo-N-propylpropanamide
• SMILES: CCCNC(=O)[C@@H](C=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Br
• InChI: InChI=1S/C27H31BrN6O4/c1-3-10-29-26(36)20(17-35)19-6-4-5-7-22(19)31-25-21(28)16-30-27(33-25)32-23-9-8-18(15-24(23)37-2)34-11-13-38-14-12-34/h4-9,15-17,20H,3,10-14H2,1-2H3,(H,29,36)(H2,30,31,32,33)/t20-/m0/s1
• InChIKey: GQGKGFQDLDSNHD-FQEVSTJZSA-N
• XLogP: 4.38
• TPSA: 117.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.49
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[[5-bromo-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]-3-oxo-N-propylpropanamide?

The IUPAC name of (2R)-2-[2-[[5-bromo-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]-3-oxo-N-propylpropanamide (CID 88577210) is (2R)-2-[2-[[5-bromo-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]-3-oxo-N-propylpropanamide.

What is the SMILES notation for (2R)-2-[2-[[5-bromo-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]-3-oxo-N-propylpropanamide?

The canonical SMILES for (2R)-2-[2-[[5-bromo-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]-3-oxo-N-propylpropanamide is CCCNC(=O)[C@@H](C=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Br.

What is the InChIKey of (2R)-2-[2-[[5-bromo-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]-3-oxo-N-propylpropanamide?

The InChIKey is GQGKGFQDLDSNHD-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H31BrN6O4/c1-3-10-29-26(36)20(17-35)19-6-4-5-7-22(19)31-25-21(28)16-30-27(33-25)32-23-9-8-18(15-24(23)37-2)34-11-13-38-14-12-34/h4-9,15-17,20H,3,10-14H2,1-2H3,(H,29,36)(H2,30,31,32,33)/t20-/m0/s1.

What are the key properties of (2R)-2-[2-[[5-bromo-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]-3-oxo-N-propylpropanamide?

(2R)-2-[2-[[5-bromo-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]-3-oxo-N-propylpropanamide has a molecular weight of 583.49 g/mol, XLogP of 4.38, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-[[5-bromo-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]-3-oxo-N-propylpropanamide is sourced from PubChem (CID 88577210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).