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

C30H30N6O5 — CID 59325350

IUPAC(2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESC#Cc1ccc2nc(Nc3cc(O[C@H]4C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C4)cc(-c4cnn(C)c4)c3)ncc2c1
InChIInChI=1S/C30H30N6O5/c1-6-18-7-8-25-20(9-18)14-31-28(34-25)33-22-10-19(21-15-32-35(5)16-21)11-23(12-22)40-24-13-26(27(37)38)36(17-24)29(39)41-30(2,3)4/h1,7-12,14-16,24,26H,13,17H2,2-5H3,(H,37,38)(H,31,33,34)/t24-,26-/m0/s1
InChIKeyMOLNMKFVZCBUEP-AHWVRZQESA-N
MW554.61 g/mol
LogP4.60
Rot. Bonds6

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

(2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 59325350) has the molecular formula C30H30N6O5 and a molecular weight of 554.61 g/mol. Its IUPAC name is (2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID59325350
Molecular FormulaC30H30N6O5
Molecular Weight554.61 g/mol
Exact Mass554.23
IUPAC Name(2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESC#Cc1ccc2nc(Nc3cc(O[C@H]4C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C4)cc(-c4cnn(C)c4)c3)ncc2c1
InChIInChI=1S/C30H30N6O5/c1-6-18-7-8-25-20(9-18)14-31-28(34-25)33-22-10-19(21-15-32-35(5)16-21)11-23(12-22)40-24-13-26(27(37)38)36(17-24)29(39)41-30(2,3)4/h1,7-12,14-16,24,26H,13,17H2,2-5H3,(H,37,38)(H,31,33,34)/t24-,26-/m0/s1
InChIKeyMOLNMKFVZCBUEP-AHWVRZQESA-N
XLogP4.60
TPSA131.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.61
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 59325350) is (2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]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]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is C#Cc1ccc2nc(Nc3cc(O[C@H]4C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)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]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MOLNMKFVZCBUEP-AHWVRZQESA-N. The full InChI is InChI=1S/C30H30N6O5/c1-6-18-7-8-25-20(9-18)14-31-28(34-25)33-22-10-19(21-15-32-35(5)16-21)11-23(12-22)40-24-13-26(27(37)38)36(17-24)29(39)41-30(2,3)4/h1,7-12,14-16,24,26H,13,17H2,2-5H3,(H,37,38)(H,31,33,34)/t24-,26-/m0/s1.
What are the key properties of (2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[3-[(6-ethynylquinazolin-2-yl)amino]-5-(1-methylpyrazol-4-yl)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 554.61 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59325350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).