N-[3-[[6-[4-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide

C30H22F3N5O2 — CID 162699483

About N-[3-[[6-[4-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide

N-[3-[[6-[4-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 162699483) has the molecular formula C30H22F3N5O2 and a molecular weight of 541.53 g/mol. Its IUPAC name is N-[3-[[6-[4-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[6-[4-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 162699483
• Molecular Formula: C30H22F3N5O2
• Molecular Weight: 541.53 g/mol
• Exact Mass: 541.17
• IUPAC Name: N-[3-[[6-[4-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Nc2ncc3cc(-c4c(C)ccn(-c5cccc(C(F)(F)F)c5)c4=O)ccc3n2)c1
• InChI: InChI=1S/C30H22F3N5O2/c1-3-26(39)35-22-7-5-8-23(16-22)36-29-34-17-20-14-19(10-11-25(20)37-29)27-18(2)12-13-38(28(27)40)24-9-4-6-21(15-24)30(31,32)33/h3-17H,1H2,2H3,(H,35,39)(H,34,36,37)
• InChIKey: NLEQCNWGDNPLQA-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.53
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-[4-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[6-[4-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide (CID 162699483) is N-[3-[[6-[4-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[6-[4-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[6-[4-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2ncc3cc(-c4c(C)ccn(-c5cccc(C(F)(F)F)c5)c4=O)ccc3n2)c1.

What is the InChIKey of N-[3-[[6-[4-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is NLEQCNWGDNPLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F3N5O2/c1-3-26(39)35-22-7-5-8-23(16-22)36-29-34-17-20-14-19(10-11-25(20)37-29)27-18(2)12-13-38(28(27)40)24-9-4-6-21(15-24)30(31,32)33/h3-17H,1H2,2H3,(H,35,39)(H,34,36,37).

What are the key properties of N-[3-[[6-[4-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide?

N-[3-[[6-[4-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 541.53 g/mol, XLogP of 6.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[6-[4-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 162699483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).