4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]benzamide

C30H34FN7O — CID 58072998

About 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]benzamide

4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]benzamide (PubChem CID 58072998) has the molecular formula C30H34FN7O and a molecular weight of 527.65 g/mol. Its IUPAC name is 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]benzamide
• PubChem CID: 58072998
• Molecular Formula: C30H34FN7O
• Molecular Weight: 527.65 g/mol
• Exact Mass: 527.28
• IUPAC Name: 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]benzamide
• SMILES: CCc1ncnc(-c2ccc(C(=O)NC3CCN(C4CCN(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1
• InChI: InChI=1S/C30H34FN7O/c1-3-27-25(7-4-20-5-9-28(32)33-17-20)29(35-19-34-27)21-6-8-24(26(31)16-21)30(39)36-22-10-15-38(18-22)23-11-13-37(2)14-12-23/h5-6,8-9,16-17,19,22-23H,3,10-15,18H2,1-2H3,(H2,32,33)(H,36,39)
• InChIKey: UDNXLTSRSSUKIN-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 100.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]benzamide?

The IUPAC name of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]benzamide (CID 58072998) is 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]benzamide.

What is the SMILES notation for 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]benzamide?

The canonical SMILES for 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]benzamide is CCc1ncnc(-c2ccc(C(=O)NC3CCN(C4CCN(C)CC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1.

What is the InChIKey of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]benzamide?

The InChIKey is UDNXLTSRSSUKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN7O/c1-3-27-25(7-4-20-5-9-28(32)33-17-20)29(35-19-34-27)21-6-8-24(26(31)16-21)30(39)36-22-10-15-38(18-22)23-11-13-37(2)14-12-23/h5-6,8-9,16-17,19,22-23H,3,10-15,18H2,1-2H3,(H2,32,33)(H,36,39).

What are the key properties of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]benzamide?

4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]benzamide has a molecular weight of 527.65 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 58072998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).