3-chloro-4-fluoro-N-[5-[[6-[3-[(2S)-2-(hydroxymethyl)morpholin-4-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrimidin-2-yl]benzamide;3-chloro-4-fluoro-N-[5-[[6-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrimidin-2-yl]benzamide

C52H56Cl2F2N16O7 — CID 87314612

About 3-chloro-4-fluoro-N-[5-[[6-[3-[(2S)-2-(hydroxymethyl)morpholin-4-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrimidin-2-yl]benzamide;3-chloro-4-fluoro-N-[5-[[6-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrimidin-2-yl]benzamide

3-chloro-4-fluoro-N-[5-[[6-[3-[(2S)-2-(hydroxymethyl)morpholin-4-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrimidin-2-yl]benzamide;3-chloro-4-fluoro-N-[5-[[6-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrimidin-2-yl]benzamide (PubChem CID 87314612) has the molecular formula C52H56Cl2F2N16O7 and a molecular weight of 1126.03 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[5-[[6-[3-[(2S)-2-(hydroxymethyl)morpholin-4-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrimidin-2-yl]benzamide;3-chloro-4-fluoro-N-[5-[[6-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrimidin-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-4-fluoro-N-[5-[[6-[3-[(2S)-2-(hydroxymethyl)morpholin-4-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrimidin-2-yl]benzamide;3-chloro-4-fluoro-N-[5-[[6-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrimidin-2-yl]benzamide
• PubChem CID: 87314612
• Molecular Formula: C52H56Cl2F2N16O7
• Molecular Weight: 1126.03 g/mol
• Exact Mass: 1124.39
• IUPAC Name: 3-chloro-4-fluoro-N-[5-[[6-[3-[(2S)-2-(hydroxymethyl)morpholin-4-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrimidin-2-yl]benzamide;3-chloro-4-fluoro-N-[5-[[6-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrimidin-2-yl]benzamide
• SMILES: Cc1c(OCCCN2CCC[C@H]2CO)cn2ncnc(Nc3cnc(NC(=O)c4ccc(F)c(Cl)c4)nc3)c12.Cc1c(OCCCN2CCO[C@H](CO)C2)cn2ncnc(Nc3cnc(NC(=O)c4ccc(F)c(Cl)c4)nc3)c12
• InChI: InChI=1S/C26H28ClFN8O4.C26H28ClFN8O3/c1-16-22(40-7-2-5-35-6-8-39-19(12-35)14-37)13-36-23(16)24(31-15-32-36)33-18-10-29-26(30-11-18)34-25(38)17-3-4-21(28)20(27)9-17;1-16-22(39-9-3-8-35-7-2-4-19(35)14-37)13-36-23(16)24(31-15-32-36)33-18-11-29-26(30-12-18)34-25(38)17-5-6-21(28)20(27)10-17/h3-4,9-11,13,15,19,37H,2,5-8,12,14H2,1H3,(H,31,32,33)(H,29,30,34,38);5-6,10-13,15,19,37H,2-4,7-9,14H2,1H3,(H,31,32,33)(H,29,30,34,38)/t2*19-/m00/s1
• InChIKey: IRZOKEYMYOADDN-KXSSUAHJSA-N
• XLogP: 6.92
• TPSA: 268.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1126.03
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[5-[[6-[3-[(2S)-2-(hydroxymethyl)morpholin-4-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrimidin-2-yl]benzamide;3-chloro-4-fluoro-N-[5-[[6-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrimidin-2-yl]benzamide?

The IUPAC name of 3-chloro-4-fluoro-N-[5-[[6-[3-[(2S)-2-(hydroxymethyl)morpholin-4-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrimidin-2-yl]benzamide;3-chloro-4-fluoro-N-[5-[[6-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrimidin-2-yl]benzamide (CID 87314612) is 3-chloro-4-fluoro-N-[5-[[6-[3-[(2S)-2-(hydroxymethyl)morpholin-4-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrimidin-2-yl]benzamide;3-chloro-4-fluoro-N-[5-[[6-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrimidin-2-yl]benzamide.

What is the SMILES notation for 3-chloro-4-fluoro-N-[5-[[6-[3-[(2S)-2-(hydroxymethyl)morpholin-4-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrimidin-2-yl]benzamide;3-chloro-4-fluoro-N-[5-[[6-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrimidin-2-yl]benzamide?

The canonical SMILES for 3-chloro-4-fluoro-N-[5-[[6-[3-[(2S)-2-(hydroxymethyl)morpholin-4-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrimidin-2-yl]benzamide;3-chloro-4-fluoro-N-[5-[[6-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrimidin-2-yl]benzamide is Cc1c(OCCCN2CCC[C@H]2CO)cn2ncnc(Nc3cnc(NC(=O)c4ccc(F)c(Cl)c4)nc3)c12.Cc1c(OCCCN2CCO[C@H](CO)C2)cn2ncnc(Nc3cnc(NC(=O)c4ccc(F)c(Cl)c4)nc3)c12.

What is the InChIKey of 3-chloro-4-fluoro-N-[5-[[6-[3-[(2S)-2-(hydroxymethyl)morpholin-4-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrimidin-2-yl]benzamide;3-chloro-4-fluoro-N-[5-[[6-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrimidin-2-yl]benzamide?

The InChIKey is IRZOKEYMYOADDN-KXSSUAHJSA-N. The full InChI is InChI=1S/C26H28ClFN8O4.C26H28ClFN8O3/c1-16-22(40-7-2-5-35-6-8-39-19(12-35)14-37)13-36-23(16)24(31-15-32-36)33-18-10-29-26(30-11-18)34-25(38)17-3-4-21(28)20(27)9-17;1-16-22(39-9-3-8-35-7-2-4-19(35)14-37)13-36-23(16)24(31-15-32-36)33-18-11-29-26(30-12-18)34-25(38)17-5-6-21(28)20(27)10-17/h3-4,9-11,13,15,19,37H,2,5-8,12,14H2,1H3,(H,31,32,33)(H,29,30,34,38);5-6,10-13,15,19,37H,2-4,7-9,14H2,1H3,(H,31,32,33)(H,29,30,34,38)/t2*19-/m00/s1.

What are the key properties of 3-chloro-4-fluoro-N-[5-[[6-[3-[(2S)-2-(hydroxymethyl)morpholin-4-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrimidin-2-yl]benzamide;3-chloro-4-fluoro-N-[5-[[6-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrimidin-2-yl]benzamide?

3-chloro-4-fluoro-N-[5-[[6-[3-[(2S)-2-(hydroxymethyl)morpholin-4-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrimidin-2-yl]benzamide;3-chloro-4-fluoro-N-[5-[[6-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrimidin-2-yl]benzamide has a molecular weight of 1126.03 g/mol, XLogP of 6.92, 20 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-fluoro-N-[5-[[6-[3-[(2S)-2-(hydroxymethyl)morpholin-4-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrimidin-2-yl]benzamide;3-chloro-4-fluoro-N-[5-[[6-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrimidin-2-yl]benzamide is sourced from PubChem (CID 87314612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).