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

C20H21N7O — CID 142498127

IUPAC[(2S)-1-[2-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1c1nc(Nc2cn(-c3ccccc3)cn2)nn2cccc12
InChIInChI=1S/C20H21N7O/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/h1-3,5-7,9,11-12,14,16,28H,4,8,10,13H2,(H,22,24)/t16-/m0/s1
InChIKeyBJWVNHJQUKQYAL-INIZCTEOSA-N
MW375.44 g/mol
LogP2.62
Rot. Bonds5

About [(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-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 142498127) has the molecular formula C20H21N7O and a molecular weight of 375.44 g/mol. Its IUPAC name is [(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-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol
PubChem CID142498127
Molecular FormulaC20H21N7O
Molecular Weight375.44 g/mol
Exact Mass375.18
IUPAC Name[(2S)-1-[2-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1c1nc(Nc2cn(-c3ccccc3)cn2)nn2cccc12
InChIInChI=1S/C20H21N7O/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/h1-3,5-7,9,11-12,14,16,28H,4,8,10,13H2,(H,22,24)/t16-/m0/s1
InChIKeyBJWVNHJQUKQYAL-INIZCTEOSA-N
XLogP2.62
TPSA83.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(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-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol (CID 142498127) is [(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-[(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-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol is OC[C@@H]1CCCN1c1nc(Nc2cn(-c3ccccc3)cn2)nn2cccc12.
What is the InChIKey of [(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 BJWVNHJQUKQYAL-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21N7O/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/h1-3,5-7,9,11-12,14,16,28H,4,8,10,13H2,(H,22,24)/t16-/m0/s1.
What are the key properties of [(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-[(1-phenylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 375.44 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 142498127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).