2-[(1-ethylpiperidin-4-yl)-[7-[2-fluoro-4-[3-(hydroxymethyl)pyrazol-1-yl]anilino]-1,6-naphthyridin-2-yl]amino]acetaldehyde

C27H30FN7O2 — CID 162439741

About 2-[(1-ethylpiperidin-4-yl)-[7-[2-fluoro-4-[3-(hydroxymethyl)pyrazol-1-yl]anilino]-1,6-naphthyridin-2-yl]amino]acetaldehyde

2-[(1-ethylpiperidin-4-yl)-[7-[2-fluoro-4-[3-(hydroxymethyl)pyrazol-1-yl]anilino]-1,6-naphthyridin-2-yl]amino]acetaldehyde (PubChem CID 162439741) has the molecular formula C27H30FN7O2 and a molecular weight of 503.58 g/mol. Its IUPAC name is 2-[(1-ethylpiperidin-4-yl)-[7-[2-fluoro-4-[3-(hydroxymethyl)pyrazol-1-yl]anilino]-1,6-naphthyridin-2-yl]amino]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(1-ethylpiperidin-4-yl)-[7-[2-fluoro-4-[3-(hydroxymethyl)pyrazol-1-yl]anilino]-1,6-naphthyridin-2-yl]amino]acetaldehyde
• PubChem CID: 162439741
• Molecular Formula: C27H30FN7O2
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.24
• IUPAC Name: 2-[(1-ethylpiperidin-4-yl)-[7-[2-fluoro-4-[3-(hydroxymethyl)pyrazol-1-yl]anilino]-1,6-naphthyridin-2-yl]amino]acetaldehyde
• SMILES: CCN1CCC(N(CC=O)c2ccc3cnc(Nc4ccc(-n5ccc(CO)n5)cc4F)cc3n2)CC1
• InChI: InChI=1S/C27H30FN7O2/c1-2-33-10-8-21(9-11-33)34(13-14-36)27-6-3-19-17-29-26(16-25(19)31-27)30-24-5-4-22(15-23(24)28)35-12-7-20(18-37)32-35/h3-7,12,14-17,21,37H,2,8-11,13,18H2,1H3,(H,29,30)
• InChIKey: PHCOHSLQIYIUPP-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 99.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpiperidin-4-yl)-[7-[2-fluoro-4-[3-(hydroxymethyl)pyrazol-1-yl]anilino]-1,6-naphthyridin-2-yl]amino]acetaldehyde?

The IUPAC name of 2-[(1-ethylpiperidin-4-yl)-[7-[2-fluoro-4-[3-(hydroxymethyl)pyrazol-1-yl]anilino]-1,6-naphthyridin-2-yl]amino]acetaldehyde (CID 162439741) is 2-[(1-ethylpiperidin-4-yl)-[7-[2-fluoro-4-[3-(hydroxymethyl)pyrazol-1-yl]anilino]-1,6-naphthyridin-2-yl]amino]acetaldehyde.

What is the SMILES notation for 2-[(1-ethylpiperidin-4-yl)-[7-[2-fluoro-4-[3-(hydroxymethyl)pyrazol-1-yl]anilino]-1,6-naphthyridin-2-yl]amino]acetaldehyde?

The canonical SMILES for 2-[(1-ethylpiperidin-4-yl)-[7-[2-fluoro-4-[3-(hydroxymethyl)pyrazol-1-yl]anilino]-1,6-naphthyridin-2-yl]amino]acetaldehyde is CCN1CCC(N(CC=O)c2ccc3cnc(Nc4ccc(-n5ccc(CO)n5)cc4F)cc3n2)CC1.

What is the InChIKey of 2-[(1-ethylpiperidin-4-yl)-[7-[2-fluoro-4-[3-(hydroxymethyl)pyrazol-1-yl]anilino]-1,6-naphthyridin-2-yl]amino]acetaldehyde?

The InChIKey is PHCOHSLQIYIUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O2/c1-2-33-10-8-21(9-11-33)34(13-14-36)27-6-3-19-17-29-26(16-25(19)31-27)30-24-5-4-22(15-23(24)28)35-12-7-20(18-37)32-35/h3-7,12,14-17,21,37H,2,8-11,13,18H2,1H3,(H,29,30).

What are the key properties of 2-[(1-ethylpiperidin-4-yl)-[7-[2-fluoro-4-[3-(hydroxymethyl)pyrazol-1-yl]anilino]-1,6-naphthyridin-2-yl]amino]acetaldehyde?

2-[(1-ethylpiperidin-4-yl)-[7-[2-fluoro-4-[3-(hydroxymethyl)pyrazol-1-yl]anilino]-1,6-naphthyridin-2-yl]amino]acetaldehyde has a molecular weight of 503.58 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-ethylpiperidin-4-yl)-[7-[2-fluoro-4-[3-(hydroxymethyl)pyrazol-1-yl]anilino]-1,6-naphthyridin-2-yl]amino]acetaldehyde is sourced from PubChem (CID 162439741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).