tert-butyl (2S)-2-[(1S)-1-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxyethyl]pyrrolidine-1-carboxylate

C32H34FN7O3 — CID 165120468

IUPACtert-butyl (2S)-2-[(1S)-1-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxyethyl]pyrrolidine-1-carboxylate
SMILESC[C@H](Oc1cc(-c2cnn(C)c2)cc2ncnc(Nc3ccc4ncccc4c3F)c12)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C32H34FN7O3/c1-19(26-9-7-13-40(26)31(41)43-32(2,3)4)42-27-15-20(21-16-37-39(5)17-21)14-25-28(27)30(36-18-35-25)38-24-11-10-23-22(29(24)33)8-6-12-34-23/h6,8,10-12,14-19,26H,7,9,13H2,1-5H3,(H,35,36,38)/t19-,26-/m0/s1
InChIKeyRUEDWNKIJQKRFE-SIBVEZHUSA-N
MW583.67 g/mol
LogP6.63
Rot. Bonds6

About tert-butyl (2S)-2-[(1S)-1-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxyethyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(1S)-1-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxyethyl]pyrrolidine-1-carboxylate (PubChem CID 165120468) has the molecular formula C32H34FN7O3 and a molecular weight of 583.67 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1S)-1-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxyethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1S)-1-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxyethyl]pyrrolidine-1-carboxylate
PubChem CID165120468
Molecular FormulaC32H34FN7O3
Molecular Weight583.67 g/mol
Exact Mass583.27
IUPAC Nametert-butyl (2S)-2-[(1S)-1-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxyethyl]pyrrolidine-1-carboxylate
SMILESC[C@H](Oc1cc(-c2cnn(C)c2)cc2ncnc(Nc3ccc4ncccc4c3F)c12)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C32H34FN7O3/c1-19(26-9-7-13-40(26)31(41)43-32(2,3)4)42-27-15-20(21-16-37-39(5)17-21)14-25-28(27)30(36-18-35-25)38-24-11-10-23-22(29(24)33)8-6-12-34-23/h6,8,10-12,14-19,26H,7,9,13H2,1-5H3,(H,35,36,38)/t19-,26-/m0/s1
InChIKeyRUEDWNKIJQKRFE-SIBVEZHUSA-N
XLogP6.63
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.67
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2S)-2-[(1S)-1-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxyethyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1S)-1-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxyethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1S)-1-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxyethyl]pyrrolidine-1-carboxylate (CID 165120468) is tert-butyl (2S)-2-[(1S)-1-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxyethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1S)-1-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxyethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1S)-1-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxyethyl]pyrrolidine-1-carboxylate is C[C@H](Oc1cc(-c2cnn(C)c2)cc2ncnc(Nc3ccc4ncccc4c3F)c12)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(1S)-1-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxyethyl]pyrrolidine-1-carboxylate?
The InChIKey is RUEDWNKIJQKRFE-SIBVEZHUSA-N. The full InChI is InChI=1S/C32H34FN7O3/c1-19(26-9-7-13-40(26)31(41)43-32(2,3)4)42-27-15-20(21-16-37-39(5)17-21)14-25-28(27)30(36-18-35-25)38-24-11-10-23-22(29(24)33)8-6-12-34-23/h6,8,10-12,14-19,26H,7,9,13H2,1-5H3,(H,35,36,38)/t19-,26-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(1S)-1-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxyethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(1S)-1-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxyethyl]pyrrolidine-1-carboxylate has a molecular weight of 583.67 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1S)-1-[4-[(5-fluoroquinolin-6-yl)amino]-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxyethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 165120468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).