(2S)-1-[4-[[5-(1-hydroxycyclopropyl)-1H-pyrazol-3-yl]amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxylic acid

C17H19N7O3 — CID 66971752

IUPAC(2S)-1-[4-[[5-(1-hydroxycyclopropyl)-1H-pyrazol-3-yl]amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1c1nc(Nc2cc(C3(O)CC3)[nH]n2)n2cccc2n1
InChIInChI=1S/C17H19N7O3/c25-14(26)10-3-1-7-23(10)16-19-13-4-2-8-24(13)15(20-16)18-12-9-11(21-22-12)17(27)5-6-17/h2,4,8-10,27H,1,3,5-7H2,(H,25,26)(H2,18,19,20,21,22)/t10-/m0/s1
InChIKeyKVNXSGYLIRQWAY-JTQLQIEISA-N
MW369.39 g/mol
LogP1.23
Rot. Bonds5

About (2S)-1-[4-[[5-(1-hydroxycyclopropyl)-1H-pyrazol-3-yl]amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxylic acid

(2S)-1-[4-[[5-(1-hydroxycyclopropyl)-1H-pyrazol-3-yl]amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxylic acid (PubChem CID 66971752) has the molecular formula C17H19N7O3 and a molecular weight of 369.39 g/mol. Its IUPAC name is (2S)-1-[4-[[5-(1-hydroxycyclopropyl)-1H-pyrazol-3-yl]amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-[[5-(1-hydroxycyclopropyl)-1H-pyrazol-3-yl]amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxylic acid
PubChem CID66971752
Molecular FormulaC17H19N7O3
Molecular Weight369.39 g/mol
Exact Mass369.15
IUPAC Name(2S)-1-[4-[[5-(1-hydroxycyclopropyl)-1H-pyrazol-3-yl]amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1c1nc(Nc2cc(C3(O)CC3)[nH]n2)n2cccc2n1
InChIInChI=1S/C17H19N7O3/c25-14(26)10-3-1-7-23(10)16-19-13-4-2-8-24(13)15(20-16)18-12-9-11(21-22-12)17(27)5-6-17/h2,4,8-10,27H,1,3,5-7H2,(H,25,26)(H2,18,19,20,21,22)/t10-/m0/s1
InChIKeyKVNXSGYLIRQWAY-JTQLQIEISA-N
XLogP1.23
TPSA131.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[4-[[5-(1-hydroxycyclopropyl)-1H-pyrazol-3-yl]amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[[5-(1-hydroxycyclopropyl)-1H-pyrazol-3-yl]amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-[[5-(1-hydroxycyclopropyl)-1H-pyrazol-3-yl]amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxylic acid (CID 66971752) is (2S)-1-[4-[[5-(1-hydroxycyclopropyl)-1H-pyrazol-3-yl]amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-[[5-(1-hydroxycyclopropyl)-1H-pyrazol-3-yl]amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-[[5-(1-hydroxycyclopropyl)-1H-pyrazol-3-yl]amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1c1nc(Nc2cc(C3(O)CC3)[nH]n2)n2cccc2n1.
What is the InChIKey of (2S)-1-[4-[[5-(1-hydroxycyclopropyl)-1H-pyrazol-3-yl]amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is KVNXSGYLIRQWAY-JTQLQIEISA-N. The full InChI is InChI=1S/C17H19N7O3/c25-14(26)10-3-1-7-23(10)16-19-13-4-2-8-24(13)15(20-16)18-12-9-11(21-22-12)17(27)5-6-17/h2,4,8-10,27H,1,3,5-7H2,(H,25,26)(H2,18,19,20,21,22)/t10-/m0/s1.
What are the key properties of (2S)-1-[4-[[5-(1-hydroxycyclopropyl)-1H-pyrazol-3-yl]amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxylic acid?
(2S)-1-[4-[[5-(1-hydroxycyclopropyl)-1H-pyrazol-3-yl]amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 369.39 g/mol, XLogP of 1.23, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[[5-(1-hydroxycyclopropyl)-1H-pyrazol-3-yl]amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66971752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).