2-chloro-N-[1-(1-methylimidazol-4-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;[(2S)-1-[4-[[1-(1-methylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol

C36H43ClN18O2 — CID 167582072

About 2-chloro-N-[1-(1-methylimidazol-4-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;[(2S)-1-[4-[[1-(1-methylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol

2-chloro-N-[1-(1-methylimidazol-4-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;[(2S)-1-[4-[[1-(1-methylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol (PubChem CID 167582072) has the molecular formula C36H43ClN18O2 and a molecular weight of 795.32 g/mol. Its IUPAC name is 2-chloro-N-[1-(1-methylimidazol-4-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;[(2S)-1-[4-[[1-(1-methylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: 2-chloro-N-[1-(1-methylimidazol-4-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;[(2S)-1-[4-[[1-(1-methylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol
• PubChem CID: 167582072
• Molecular Formula: C36H43ClN18O2
• Molecular Weight: 795.32 g/mol
• Exact Mass: 794.35
• IUPAC Name: 2-chloro-N-[1-(1-methylimidazol-4-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;[(2S)-1-[4-[[1-(1-methylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol
• SMILES: Cn1cnc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)c1.Cn1cnc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)c1.OC[C@@H]1CCCN1
• InChI: InChI=1S/C18H21N9O.C13H11ClN8.C5H11NO/c1-24-9-16(20-11-24)25-8-15(19-12-25)21-17-14-5-3-7-27(14)23-18(22-17)26-6-2-4-13(26)10-28;1-20-6-11(16-7-20)21-5-10(15-8-21)17-12-9-3-2-4-22(9)19-13(14)18-12;7-4-5-2-1-3-6-5/h3,5,7-9,11-13,28H,2,4,6,10H2,1H3,(H,21,22,23);2-8H,1H3,(H,17,18,19);5-7H,1-4H2/t13-;;5-/m0.0/s1
• InChIKey: HHODGMRLXLUWPE-WDXSOXSKSA-N
• XLogP: 3.13
• TPSA: 211.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.32
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-[1-(1-methylimidazol-4-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;[(2S)-1-[4-[[1-(1-methylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol (CID 167582072) is 2-chloro-N-[1-(1-methylimidazol-4-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;[(2S)-1-[4-[[1-(1-methylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol.

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

The canonical SMILES for 2-chloro-N-[1-(1-methylimidazol-4-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;[(2S)-1-[4-[[1-(1-methylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol is Cn1cnc(-n2cnc(Nc3nc(Cl)nn4cccc34)c2)c1.Cn1cnc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)c1.OC[C@@H]1CCCN1.

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

The InChIKey is HHODGMRLXLUWPE-WDXSOXSKSA-N. The full InChI is InChI=1S/C18H21N9O.C13H11ClN8.C5H11NO/c1-24-9-16(20-11-24)25-8-15(19-12-25)21-17-14-5-3-7-27(14)23-18(22-17)26-6-2-4-13(26)10-28;1-20-6-11(16-7-20)21-5-10(15-8-21)17-12-9-3-2-4-22(9)19-13(14)18-12;7-4-5-2-1-3-6-5/h3,5,7-9,11-13,28H,2,4,6,10H2,1H3,(H,21,22,23);2-8H,1H3,(H,17,18,19);5-7H,1-4H2/t13-;;5-/m0.0/s1.

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

2-chloro-N-[1-(1-methylimidazol-4-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;[(2S)-1-[4-[[1-(1-methylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol has a molecular weight of 795.32 g/mol, XLogP of 3.13, 9 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[1-(1-methylimidazol-4-yl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;[(2S)-1-[4-[[1-(1-methylimidazol-4-yl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol is sourced from PubChem (CID 167582072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).