N-[5-[[3-(3-fluorophenyl)triazolo[1,5-c]pyrimidin-5-yl]amino]-4-methoxy-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide

C26H26FN7O3 — CID 122475059

About N-[5-[[3-(3-fluorophenyl)triazolo[1,5-c]pyrimidin-5-yl]amino]-4-methoxy-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide

N-[5-[[3-(3-fluorophenyl)triazolo[1,5-c]pyrimidin-5-yl]amino]-4-methoxy-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide (PubChem CID 122475059) has the molecular formula C26H26FN7O3 and a molecular weight of 503.54 g/mol. Its IUPAC name is N-[5-[[3-(3-fluorophenyl)triazolo[1,5-c]pyrimidin-5-yl]amino]-4-methoxy-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[3-(3-fluorophenyl)triazolo[1,5-c]pyrimidin-5-yl]amino]-4-methoxy-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide
• PubChem CID: 122475059
• Molecular Formula: C26H26FN7O3
• Molecular Weight: 503.54 g/mol
• Exact Mass: 503.21
• IUPAC Name: N-[5-[[3-(3-fluorophenyl)triazolo[1,5-c]pyrimidin-5-yl]amino]-4-methoxy-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc3c(-c4cccc(F)c4)nnn3cn2)c(OC)cc1OC1CCN(C)C1
• InChI: InChI=1S/C26H26FN7O3/c1-4-25(35)30-20-11-19(22(36-3)13-23(20)37-18-8-9-33(2)14-18)29-24-12-21-26(31-32-34(21)15-28-24)16-6-5-7-17(27)10-16/h4-7,10-13,15,18,29H,1,8-9,14H2,2-3H3,(H,30,35)
• InChIKey: VEKARPNMKJDYBD-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 105.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.54
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-(3-fluorophenyl)triazolo[1,5-c]pyrimidin-5-yl]amino]-4-methoxy-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[3-(3-fluorophenyl)triazolo[1,5-c]pyrimidin-5-yl]amino]-4-methoxy-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide (CID 122475059) is N-[5-[[3-(3-fluorophenyl)triazolo[1,5-c]pyrimidin-5-yl]amino]-4-methoxy-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[3-(3-fluorophenyl)triazolo[1,5-c]pyrimidin-5-yl]amino]-4-methoxy-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[3-(3-fluorophenyl)triazolo[1,5-c]pyrimidin-5-yl]amino]-4-methoxy-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc3c(-c4cccc(F)c4)nnn3cn2)c(OC)cc1OC1CCN(C)C1.

What is the InChIKey of N-[5-[[3-(3-fluorophenyl)triazolo[1,5-c]pyrimidin-5-yl]amino]-4-methoxy-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide?

The InChIKey is VEKARPNMKJDYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O3/c1-4-25(35)30-20-11-19(22(36-3)13-23(20)37-18-8-9-33(2)14-18)29-24-12-21-26(31-32-34(21)15-28-24)16-6-5-7-17(27)10-16/h4-7,10-13,15,18,29H,1,8-9,14H2,2-3H3,(H,30,35).

What are the key properties of N-[5-[[3-(3-fluorophenyl)triazolo[1,5-c]pyrimidin-5-yl]amino]-4-methoxy-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide?

N-[5-[[3-(3-fluorophenyl)triazolo[1,5-c]pyrimidin-5-yl]amino]-4-methoxy-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide has a molecular weight of 503.54 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[3-(3-fluorophenyl)triazolo[1,5-c]pyrimidin-5-yl]amino]-4-methoxy-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide is sourced from PubChem (CID 122475059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).