N-[2-[[2-[(2-chloro-5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide

C21H18ClF3N6O2 — CID 90330926

About N-[2-[[2-[(2-chloro-5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide

N-[2-[[2-[(2-chloro-5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide (PubChem CID 90330926) has the molecular formula C21H18ClF3N6O2 and a molecular weight of 478.86 g/mol. Its IUPAC name is N-[2-[[2-[(2-chloro-5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[2-[(2-chloro-5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
• PubChem CID: 90330926
• Molecular Formula: C21H18ClF3N6O2
• Molecular Weight: 478.86 g/mol
• Exact Mass: 478.11
• IUPAC Name: N-[2-[[2-[(2-chloro-5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(C)ccc1Nc1nc(Nc2cc(OC)cnc2Cl)ncc1C(F)(F)F
• InChI: InChI=1S/C21H18ClF3N6O2/c1-4-17(32)28-15-7-11(2)5-6-14(15)29-19-13(21(23,24)25)10-27-20(31-19)30-16-8-12(33-3)9-26-18(16)22/h4-10H,1H2,2-3H3,(H,28,32)(H2,27,29,30,31)
• InChIKey: LUNXXRNLINHEFE-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 101.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.86
LogP ≤ 5	5.47
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-[2-[[2-[(2-chloro-5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide?

The IUPAC name of N-[2-[[2-[(2-chloro-5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide (CID 90330926) is N-[2-[[2-[(2-chloro-5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[2-[(2-chloro-5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[2-[(2-chloro-5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(C)ccc1Nc1nc(Nc2cc(OC)cnc2Cl)ncc1C(F)(F)F.

What is the InChIKey of N-[2-[[2-[(2-chloro-5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide?

The InChIKey is LUNXXRNLINHEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N6O2/c1-4-17(32)28-15-7-11(2)5-6-14(15)29-19-13(21(23,24)25)10-27-20(31-19)30-16-8-12(33-3)9-26-18(16)22/h4-10H,1H2,2-3H3,(H,28,32)(H2,27,29,30,31).

What are the key properties of N-[2-[[2-[(2-chloro-5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide?

N-[2-[[2-[(2-chloro-5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide has a molecular weight of 478.86 g/mol, XLogP of 5.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[(2-chloro-5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide is sourced from PubChem (CID 90330926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).