3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-[(5-methylpiperazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid

C28H31ClFN7O3 — CID 68647099

About 3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-[(5-methylpiperazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid

3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-[(5-methylpiperazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid (PubChem CID 68647099) has the molecular formula C28H31ClFN7O3 and a molecular weight of 568.05 g/mol. Its IUPAC name is 3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-[(5-methylpiperazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-[(5-methylpiperazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid
• PubChem CID: 68647099
• Molecular Formula: C28H31ClFN7O3
• Molecular Weight: 568.05 g/mol
• Exact Mass: 567.22
• IUPAC Name: 3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-[(5-methylpiperazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid
• SMILES: CC1CNC(C(=O)NCCCNc2nc(Nc3ccc(F)c(Cl)c3)ncc2-c2cccc(C=CC(=O)O)c2)CN1
• InChI: InChI=1S/C28H31ClFN7O3/c1-17-14-34-24(16-33-17)27(40)32-11-3-10-31-26-21(19-5-2-4-18(12-19)6-9-25(38)39)15-35-28(37-26)36-20-7-8-23(30)22(29)13-20/h2,4-9,12-13,15,17,24,33-34H,3,10-11,14,16H2,1H3,(H,32,40)(H,38,39)(H2,31,35,36,37)
• InChIKey: CJJVGLNWNGDOKT-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 140.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.05
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-[(5-methylpiperazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid?

The IUPAC name of 3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-[(5-methylpiperazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid (CID 68647099) is 3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-[(5-methylpiperazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid.

What is the SMILES notation for 3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-[(5-methylpiperazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid?

The canonical SMILES for 3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-[(5-methylpiperazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid is CC1CNC(C(=O)NCCCNc2nc(Nc3ccc(F)c(Cl)c3)ncc2-c2cccc(C=CC(=O)O)c2)CN1.

What is the InChIKey of 3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-[(5-methylpiperazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid?

The InChIKey is CJJVGLNWNGDOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN7O3/c1-17-14-34-24(16-33-17)27(40)32-11-3-10-31-26-21(19-5-2-4-18(12-19)6-9-25(38)39)15-35-28(37-26)36-20-7-8-23(30)22(29)13-20/h2,4-9,12-13,15,17,24,33-34H,3,10-11,14,16H2,1H3,(H,32,40)(H,38,39)(H2,31,35,36,37).

What are the key properties of 3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-[(5-methylpiperazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid?

3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-[(5-methylpiperazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid has a molecular weight of 568.05 g/mol, XLogP of 3.65, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-[(5-methylpiperazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 68647099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).