N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[(5-fluoro-4-quinolin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide

C30H32FN7O2 — CID 118351834

About N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[(5-fluoro-4-quinolin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[(5-fluoro-4-quinolin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 118351834) has the molecular formula C30H32FN7O2 and a molecular weight of 541.63 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[(5-fluoro-4-quinolin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[(5-fluoro-4-quinolin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 118351834
• Molecular Formula: C30H32FN7O2
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.26
• IUPAC Name: N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[(5-fluoro-4-quinolin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(F)c(-c3cnc4ccccc4c3)n2)c(OC)cc1N1CCC(N(C)C)CC1
• InChI: InChI=1S/C30H32FN7O2/c1-5-28(39)34-24-15-25(27(40-4)16-26(24)38-12-10-21(11-13-38)37(2)3)35-30-33-18-22(31)29(36-30)20-14-19-8-6-7-9-23(19)32-17-20/h5-9,14-18,21H,1,10-13H2,2-4H3,(H,34,39)(H,33,35,36)
• InChIKey: KUWDYKUBEMWTJA-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[(5-fluoro-4-quinolin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[(5-fluoro-4-quinolin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide (CID 118351834) is N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[(5-fluoro-4-quinolin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[(5-fluoro-4-quinolin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[(5-fluoro-4-quinolin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(F)c(-c3cnc4ccccc4c3)n2)c(OC)cc1N1CCC(N(C)C)CC1.

What is the InChIKey of N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[(5-fluoro-4-quinolin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is KUWDYKUBEMWTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN7O2/c1-5-28(39)34-24-15-25(27(40-4)16-26(24)38-12-10-21(11-13-38)37(2)3)35-30-33-18-22(31)29(36-30)20-14-19-8-6-7-9-23(19)32-17-20/h5-9,14-18,21H,1,10-13H2,2-4H3,(H,34,39)(H,33,35,36).

What are the key properties of N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[(5-fluoro-4-quinolin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide?

N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[(5-fluoro-4-quinolin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 541.63 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[(5-fluoro-4-quinolin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 118351834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).