[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;1-phenylimidazol-4-amine;[(2S)-1-[2-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol

C40H43ClN14O2 — CID 167693342

About [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;1-phenylimidazol-4-amine;[(2S)-1-[2-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol

[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;1-phenylimidazol-4-amine;[(2S)-1-[2-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 167693342) has the molecular formula C40H43ClN14O2 and a molecular weight of 787.33 g/mol. Its IUPAC name is [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;1-phenylimidazol-4-amine;[(2S)-1-[2-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;1-phenylimidazol-4-amine;[(2S)-1-[2-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol
• PubChem CID: 167693342
• Molecular Formula: C40H43ClN14O2
• Molecular Weight: 787.33 g/mol
• Exact Mass: 786.34
• IUPAC Name: [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;1-phenylimidazol-4-amine;[(2S)-1-[2-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol
• SMILES: Nc1cn(-c2ccccc2)cn1.OC[C@@H]1CCCN1c1nc(Cl)nn2cccc12.OC[C@@H]1CCCN1c1nc(Nc2cn(-c3ccccc3)cn2)nn2cccc12
• InChI: InChI=1S/C20H21N7O.C11H13ClN4O.C9H9N3/c28-13-16-8-4-10-26(16)19-17-9-5-11-27(17)24-20(23-19)22-18-12-25(14-21-18)15-6-2-1-3-7-15;12-11-13-10(9-4-2-6-16(9)14-11)15-5-1-3-8(15)7-17;10-9-6-12(7-11-9)8-4-2-1-3-5-8/h1-3,5-7,9,11-12,14,16,28H,4,8,10,13H2,(H,22,24);2,4,6,8,17H,1,3,5,7H2;1-7H,10H2/t16-;8-;/m00./s1
• InChIKey: XGWIJWLJUIJESO-SZRRAYFDSA-N
• XLogP: 5.42
• TPSA: 181.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.33
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;1-phenylimidazol-4-amine;[(2S)-1-[2-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol?

The IUPAC name of [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;1-phenylimidazol-4-amine;[(2S)-1-[2-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol (CID 167693342) is [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;1-phenylimidazol-4-amine;[(2S)-1-[2-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol.

What is the SMILES notation for [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;1-phenylimidazol-4-amine;[(2S)-1-[2-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol?

The canonical SMILES for [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;1-phenylimidazol-4-amine;[(2S)-1-[2-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol is Nc1cn(-c2ccccc2)cn1.OC[C@@H]1CCCN1c1nc(Cl)nn2cccc12.OC[C@@H]1CCCN1c1nc(Nc2cn(-c3ccccc3)cn2)nn2cccc12.

What is the InChIKey of [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;1-phenylimidazol-4-amine;[(2S)-1-[2-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol?

The InChIKey is XGWIJWLJUIJESO-SZRRAYFDSA-N. The full InChI is InChI=1S/C20H21N7O.C11H13ClN4O.C9H9N3/c28-13-16-8-4-10-26(16)19-17-9-5-11-27(17)24-20(23-19)22-18-12-25(14-21-18)15-6-2-1-3-7-15;12-11-13-10(9-4-2-6-16(9)14-11)15-5-1-3-8(15)7-17;10-9-6-12(7-11-9)8-4-2-1-3-5-8/h1-3,5-7,9,11-12,14,16,28H,4,8,10,13H2,(H,22,24);2,4,6,8,17H,1,3,5,7H2;1-7H,10H2/t16-;8-;/m00./s1.

What are the key properties of [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;1-phenylimidazol-4-amine;[(2S)-1-[2-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol?

[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;1-phenylimidazol-4-amine;[(2S)-1-[2-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 787.33 g/mol, XLogP of 5.42, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;1-phenylimidazol-4-amine;[(2S)-1-[2-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 167693342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).