N-[5-chloro-2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C19H15Cl3N6O2 — CID 90331525

About N-[5-chloro-2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[5-chloro-2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 90331525) has the molecular formula C19H15Cl3N6O2 and a molecular weight of 465.73 g/mol. Its IUPAC name is N-[5-chloro-2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-chloro-2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 90331525
• Molecular Formula: C19H15Cl3N6O2
• Molecular Weight: 465.73 g/mol
• Exact Mass: 464.03
• IUPAC Name: N-[5-chloro-2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Cl)ccc1Nc1nc(Nc2cc(Cl)nc(OC)c2)ncc1Cl
• InChI: InChI=1S/C19H15Cl3N6O2/c1-3-16(29)25-14-6-10(20)4-5-13(14)26-18-12(21)9-23-19(28-18)24-11-7-15(22)27-17(8-11)30-2/h3-9H,1H2,2H3,(H,25,29)(H2,23,24,26,27,28)
• InChIKey: YOUUCKGTDJYARS-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 101.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.73
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[5-chloro-2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 90331525) is N-[5-chloro-2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-chloro-2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-chloro-2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Cl)ccc1Nc1nc(Nc2cc(Cl)nc(OC)c2)ncc1Cl.

What is the InChIKey of N-[5-chloro-2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is YOUUCKGTDJYARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl3N6O2/c1-3-16(29)25-14-6-10(20)4-5-13(14)26-18-12(21)9-23-19(28-18)24-11-7-15(22)27-17(8-11)30-2/h3-9H,1H2,2H3,(H,25,29)(H2,23,24,26,27,28).

What are the key properties of N-[5-chloro-2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[5-chloro-2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 465.73 g/mol, XLogP of 5.45, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 90331525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).