N-[3-[6-amino-5-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide

C29H29F2N5O3 — CID 118107478

About N-[3-[6-amino-5-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide

N-[3-[6-amino-5-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide (PubChem CID 118107478) has the molecular formula C29H29F2N5O3 and a molecular weight of 533.58 g/mol. Its IUPAC name is N-[3-[6-amino-5-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[3-[6-amino-5-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
• PubChem CID: 118107478
• Molecular Formula: C29H29F2N5O3
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.22
• IUPAC Name: N-[3-[6-amino-5-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
• SMILES: C=CC(=O)N1CCC(Oc2c(N)ncnc2-c2cc(F)cc(NC(=O)c3ccc(C4CC4)cc3F)c2C)CC1
• InChI: InChI=1S/C29H29F2N5O3/c1-3-25(37)36-10-8-20(9-11-36)39-27-26(33-15-34-28(27)32)22-13-19(30)14-24(16(22)2)35-29(38)21-7-6-18(12-23(21)31)17-4-5-17/h3,6-7,12-15,17,20H,1,4-5,8-11H2,2H3,(H,35,38)(H2,32,33,34)
• InChIKey: SQPBHMYMFCISEC-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 110.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	5.00
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-amino-5-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?

The IUPAC name of N-[3-[6-amino-5-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide (CID 118107478) is N-[3-[6-amino-5-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide.

What is the SMILES notation for N-[3-[6-amino-5-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?

The canonical SMILES for N-[3-[6-amino-5-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide is C=CC(=O)N1CCC(Oc2c(N)ncnc2-c2cc(F)cc(NC(=O)c3ccc(C4CC4)cc3F)c2C)CC1.

What is the InChIKey of N-[3-[6-amino-5-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?

The InChIKey is SQPBHMYMFCISEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N5O3/c1-3-25(37)36-10-8-20(9-11-36)39-27-26(33-15-34-28(27)32)22-13-19(30)14-24(16(22)2)35-29(38)21-7-6-18(12-23(21)31)17-4-5-17/h3,6-7,12-15,17,20H,1,4-5,8-11H2,2H3,(H,35,38)(H2,32,33,34).

What are the key properties of N-[3-[6-amino-5-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?

N-[3-[6-amino-5-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide has a molecular weight of 533.58 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-amino-5-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide is sourced from PubChem (CID 118107478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).