(2R)-2-[5-[2-[[(E)-1-amino-2-[amino(methyl)amino]ethenyl]amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-ethoxy-5-fluorophenyl)-2-hydroxyethyl]propanamide

C28H32ClFN8O4 — CID 129078427

About (2R)-2-[5-[2-[[(E)-1-amino-2-[amino(methyl)amino]ethenyl]amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-ethoxy-5-fluorophenyl)-2-hydroxyethyl]propanamide

(2R)-2-[5-[2-[[(E)-1-amino-2-[amino(methyl)amino]ethenyl]amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-ethoxy-5-fluorophenyl)-2-hydroxyethyl]propanamide (PubChem CID 129078427) has the molecular formula C28H32ClFN8O4 and a molecular weight of 599.07 g/mol. Its IUPAC name is (2R)-2-[5-[2-[[(E)-1-amino-2-[amino(methyl)amino]ethenyl]amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-ethoxy-5-fluorophenyl)-2-hydroxyethyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[5-[2-[[(E)-1-amino-2-[amino(methyl)amino]ethenyl]amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-ethoxy-5-fluorophenyl)-2-hydroxyethyl]propanamide
• PubChem CID: 129078427
• Molecular Formula: C28H32ClFN8O4
• Molecular Weight: 599.07 g/mol
• Exact Mass: 598.22
• IUPAC Name: (2R)-2-[5-[2-[[(E)-1-amino-2-[amino(methyl)amino]ethenyl]amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-ethoxy-5-fluorophenyl)-2-hydroxyethyl]propanamide
• SMILES: CCOc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(N/C(N)=C/N(C)N)ncc4Cl)cc3C2=O)c1
• InChI: InChI=1S/C28H32ClFN8O4/c1-4-42-20-8-18(7-19(30)10-20)23(14-39)34-26(40)15(2)38-12-17-6-5-16(9-21(17)27(38)41)25-22(29)11-33-28(36-25)35-24(31)13-37(3)32/h5-11,13,15,23,39H,4,12,14,31-32H2,1-3H3,(H,34,40)(H,33,35,36)/b24-13+/t15-,23-/m1/s1
• InChIKey: NVNAFIDRGQWDGM-PKVRHSBVSA-N
• XLogP: 2.50
• TPSA: 171.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.07
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[2-[[(E)-1-amino-2-[amino(methyl)amino]ethenyl]amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-ethoxy-5-fluorophenyl)-2-hydroxyethyl]propanamide?

The IUPAC name of (2R)-2-[5-[2-[[(E)-1-amino-2-[amino(methyl)amino]ethenyl]amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-ethoxy-5-fluorophenyl)-2-hydroxyethyl]propanamide (CID 129078427) is (2R)-2-[5-[2-[[(E)-1-amino-2-[amino(methyl)amino]ethenyl]amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-ethoxy-5-fluorophenyl)-2-hydroxyethyl]propanamide.

What is the SMILES notation for (2R)-2-[5-[2-[[(E)-1-amino-2-[amino(methyl)amino]ethenyl]amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-ethoxy-5-fluorophenyl)-2-hydroxyethyl]propanamide?

The canonical SMILES for (2R)-2-[5-[2-[[(E)-1-amino-2-[amino(methyl)amino]ethenyl]amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-ethoxy-5-fluorophenyl)-2-hydroxyethyl]propanamide is CCOc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(N/C(N)=C/N(C)N)ncc4Cl)cc3C2=O)c1.

What is the InChIKey of (2R)-2-[5-[2-[[(E)-1-amino-2-[amino(methyl)amino]ethenyl]amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-ethoxy-5-fluorophenyl)-2-hydroxyethyl]propanamide?

The InChIKey is NVNAFIDRGQWDGM-PKVRHSBVSA-N. The full InChI is InChI=1S/C28H32ClFN8O4/c1-4-42-20-8-18(7-19(30)10-20)23(14-39)34-26(40)15(2)38-12-17-6-5-16(9-21(17)27(38)41)25-22(29)11-33-28(36-25)35-24(31)13-37(3)32/h5-11,13,15,23,39H,4,12,14,31-32H2,1-3H3,(H,34,40)(H,33,35,36)/b24-13+/t15-,23-/m1/s1.

What are the key properties of (2R)-2-[5-[2-[[(E)-1-amino-2-[amino(methyl)amino]ethenyl]amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-ethoxy-5-fluorophenyl)-2-hydroxyethyl]propanamide?

(2R)-2-[5-[2-[[(E)-1-amino-2-[amino(methyl)amino]ethenyl]amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-ethoxy-5-fluorophenyl)-2-hydroxyethyl]propanamide has a molecular weight of 599.07 g/mol, XLogP of 2.50, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[5-[2-[[(E)-1-amino-2-[amino(methyl)amino]ethenyl]amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-ethoxy-5-fluorophenyl)-2-hydroxyethyl]propanamide is sourced from PubChem (CID 129078427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).