(2S,4S)-4-hydroxy-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxylic acid

C17H21N7O3 — CID 66971771

IUPAC(2S,4S)-4-hydroxy-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxylic acid
SMILESCC(C)n1cnc(Nc2nc(N3C[C@@H](O)C[C@H]3C(=O)O)nc3cccn23)c1
InChIInChI=1S/C17H21N7O3/c1-10(2)22-8-13(18-9-22)19-16-21-17(20-14-4-3-5-23(14)16)24-7-11(25)6-12(24)15(26)27/h3-5,8-12,25H,6-7H2,1-2H3,(H,26,27)(H,19,20,21)/t11-,12-/m0/s1
InChIKeyMHUZOEPTTOKUEJ-RYUDHWBXSA-N
MW371.40 g/mol
LogP1.27
Rot. Bonds5

About (2S,4S)-4-hydroxy-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-hydroxy-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxylic acid (PubChem CID 66971771) has the molecular formula C17H21N7O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-hydroxy-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxylic acid
PubChem CID66971771
Molecular FormulaC17H21N7O3
Molecular Weight371.40 g/mol
Exact Mass371.17
IUPAC Name(2S,4S)-4-hydroxy-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxylic acid
SMILESCC(C)n1cnc(Nc2nc(N3C[C@@H](O)C[C@H]3C(=O)O)nc3cccn23)c1
InChIInChI=1S/C17H21N7O3/c1-10(2)22-8-13(18-9-22)19-16-21-17(20-14-4-3-5-23(14)16)24-7-11(25)6-12(24)15(26)27/h3-5,8-12,25H,6-7H2,1-2H3,(H,26,27)(H,19,20,21)/t11-,12-/m0/s1
InChIKeyMHUZOEPTTOKUEJ-RYUDHWBXSA-N
XLogP1.27
TPSA120.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(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
(2S)-N-(6-fluoro-3-pyridinyl)-2,4,4-trimethyl-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxamide
CID 66971815
(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-N-(6-fluoro-3-pyridinyl)-4-hydroxypyrrolidine-2-carboxamide
CID 66971837
4-hydroxy-1-(4-methylpyrimidin-2-yl)pyrrolidine-2-carboxylic acid
CID 62959062
N-[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]piperidin-4-yl]acetamide
CID 68842046
N-(4-propan-2-ylphenyl)-3-[[2-(2-pyridin-2-ylpyrrolidin-1-yl)pyrrolo[1,2-a][1,3,5]triazin-4-yl]amino]-1H-pyrazole-5-carboxamide
CID 68841047
1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-4-fluoro-N-pyrazin-2-ylpyrrolidine-2-carboxamide
CID 68844739
4-[[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carbonyl]amino]benzoic acid
CID 66971760
4-hydroxy-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 114351775
4-hydroxy-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 16794593
(2S,4R)-4-hydroxy-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 63858178
1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]-N-[1-(2-methoxyethyl)piperidin-3-yl]pyrrolidine-2-carboxamide
CID 68842675

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-hydroxy-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxylic acid (CID 66971771) is (2S,4S)-4-hydroxy-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-hydroxy-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-hydroxy-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxylic acid is CC(C)n1cnc(Nc2nc(N3C[C@@H](O)C[C@H]3C(=O)O)nc3cccn23)c1.
What is the InChIKey of (2S,4S)-4-hydroxy-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is MHUZOEPTTOKUEJ-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H21N7O3/c1-10(2)22-8-13(18-9-22)19-16-21-17(20-14-4-3-5-23(14)16)24-7-11(25)6-12(24)15(26)27/h3-5,8-12,25H,6-7H2,1-2H3,(H,26,27)(H,19,20,21)/t11-,12-/m0/s1.
What are the key properties of (2S,4S)-4-hydroxy-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-hydroxy-1-[4-[(1-propan-2-ylimidazol-4-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 371.40 g/mol, XLogP of 1.27, 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[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66971771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).