(2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-2-carboxylic acid

C25H22N6O3 — CID 59325578

IUPAC(2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-2-carboxylic acid
SMILESC#Cc1ccc2nc(Nc3cc(O[C@@H]4CN[C@H](C(=O)O)C4)cc(-c4cnn(C)c4)c3)ncc2c1
InChIInChI=1S/C25H22N6O3/c1-3-15-4-5-22-17(6-15)11-27-25(30-22)29-19-7-16(18-12-28-31(2)14-18)8-20(9-19)34-21-10-23(24(32)33)26-13-21/h1,4-9,11-12,14,21,23,26H,10,13H2,2H3,(H,32,33)(H,27,29,30)/t21-,23-/m0/s1
InChIKeyHLUNYLQJSRAQQF-GMAHTHKFSA-N
MW454.49 g/mol
LogP2.95
Rot. Bonds6

About (2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-2-carboxylic acid

(2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-2-carboxylic acid (PubChem CID 59325578) has the molecular formula C25H22N6O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is (2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-2-carboxylic acid
PubChem CID59325578
Molecular FormulaC25H22N6O3
Molecular Weight454.49 g/mol
Exact Mass454.18
IUPAC Name(2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-2-carboxylic acid
SMILESC#Cc1ccc2nc(Nc3cc(O[C@@H]4CN[C@H](C(=O)O)C4)cc(-c4cnn(C)c4)c3)ncc2c1
InChIInChI=1S/C25H22N6O3/c1-3-15-4-5-22-17(6-15)11-27-25(30-22)29-19-7-16(18-12-28-31(2)14-18)8-20(9-19)34-21-10-23(24(32)33)26-13-21/h1,4-9,11-12,14,21,23,26H,10,13H2,2H3,(H,32,33)(H,27,29,30)/t21-,23-/m0/s1
InChIKeyHLUNYLQJSRAQQF-GMAHTHKFSA-N
XLogP2.95
TPSA114.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-2-carboxylic acid (CID 59325578) is (2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-2-carboxylic acid is C#Cc1ccc2nc(Nc3cc(O[C@@H]4CN[C@H](C(=O)O)C4)cc(-c4cnn(C)c4)c3)ncc2c1.
What is the InChIKey of (2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-2-carboxylic acid?
The InChIKey is HLUNYLQJSRAQQF-GMAHTHKFSA-N. The full InChI is InChI=1S/C25H22N6O3/c1-3-15-4-5-22-17(6-15)11-27-25(30-22)29-19-7-16(18-12-28-31(2)14-18)8-20(9-19)34-21-10-23(24(32)33)26-13-21/h1,4-9,11-12,14,21,23,26H,10,13H2,2H3,(H,32,33)(H,27,29,30)/t21-,23-/m0/s1.
What are the key properties of (2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-2-carboxylic acid has a molecular weight of 454.49 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59325578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).