(2S,4S)-4-hydroxy-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide

C17H22N8O2 — CID 90243334

IUPAC(2S,4S)-4-hydroxy-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)n1cnc(Nc2nc(N3C[C@@H](O)C[C@H]3C(N)=O)nn3cccc23)c1
InChIInChI=1S/C17H22N8O2/c1-10(2)23-8-14(19-9-23)20-16-12-4-3-5-25(12)22-17(21-16)24-7-11(26)6-13(24)15(18)27/h3-5,8-11,13,26H,6-7H2,1-2H3,(H2,18,27)(H,20,21,22)/t11-,13-/m0/s1
InChIKeyIKEBCOIZDYSYCV-AAEUAGOBSA-N
MW370.42 g/mol
LogP0.68
Rot. Bonds5

About (2S,4S)-4-hydroxy-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide

(2S,4S)-4-hydroxy-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 90243334) has the molecular formula C17H22N8O2 and a molecular weight of 370.42 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-hydroxy-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide
PubChem CID90243334
Molecular FormulaC17H22N8O2
Molecular Weight370.42 g/mol
Exact Mass370.19
IUPAC Name(2S,4S)-4-hydroxy-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)n1cnc(Nc2nc(N3C[C@@H](O)C[C@H]3C(N)=O)nn3cccc23)c1
InChIInChI=1S/C17H22N8O2/c1-10(2)23-8-14(19-9-23)20-16-12-4-3-5-25(12)22-17(21-16)24-7-11(26)6-13(24)15(18)27/h3-5,8-11,13,26H,6-7H2,1-2H3,(H2,18,27)(H,20,21,22)/t11-,13-/m0/s1
InChIKeyIKEBCOIZDYSYCV-AAEUAGOBSA-N
XLogP0.68
TPSA126.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-hydroxy-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide (CID 90243334) is (2S,4S)-4-hydroxy-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-hydroxy-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-hydroxy-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide is CC(C)n1cnc(Nc2nc(N3C[C@@H](O)C[C@H]3C(N)=O)nn3cccc23)c1.
What is the InChIKey of (2S,4S)-4-hydroxy-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is IKEBCOIZDYSYCV-AAEUAGOBSA-N. The full InChI is InChI=1S/C17H22N8O2/c1-10(2)23-8-14(19-9-23)20-16-12-4-3-5-25(12)22-17(21-16)24-7-11(26)6-13(24)15(18)27/h3-5,8-11,13,26H,6-7H2,1-2H3,(H2,18,27)(H,20,21,22)/t11-,13-/m0/s1.
What are the key properties of (2S,4S)-4-hydroxy-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide?
(2S,4S)-4-hydroxy-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 370.42 g/mol, XLogP of 0.68, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-hydroxy-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90243334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).