1-[(2S)-2-[5-[4-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone

C33H33N7O2 — CID 57339474

IUPAC1-[(2S)-2-[5-[4-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4ncnc(Nc5ccc(N6CCOCC6)cc5)c4c3)cc2)[nH]1
InChIInChI=1S/C33H33N7O2/c1-22(41)40-14-2-3-31(40)33-34-20-30(38-33)24-6-4-23(5-7-24)25-8-13-29-28(19-25)32(36-21-35-29)37-26-9-11-27(12-10-26)39-15-17-42-18-16-39/h4-13,19-21,31H,2-3,14-18H2,1H3,(H,34,38)(H,35,36,37)/t31-/m0/s1
InChIKeyLAKXZHYWBKQYEY-HKBQPEDESA-N
MW559.67 g/mol
LogP5.95
Rot. Bonds6

About 1-[(2S)-2-[5-[4-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone

1-[(2S)-2-[5-[4-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 57339474) has the molecular formula C33H33N7O2 and a molecular weight of 559.67 g/mol. Its IUPAC name is 1-[(2S)-2-[5-[4-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[5-[4-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
PubChem CID57339474
Molecular FormulaC33H33N7O2
Molecular Weight559.67 g/mol
Exact Mass559.27
IUPAC Name1-[(2S)-2-[5-[4-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4ncnc(Nc5ccc(N6CCOCC6)cc5)c4c3)cc2)[nH]1
InChIInChI=1S/C33H33N7O2/c1-22(41)40-14-2-3-31(40)33-34-20-30(38-33)24-6-4-23(5-7-24)25-8-13-29-28(19-25)32(36-21-35-29)37-26-9-11-27(12-10-26)39-15-17-42-18-16-39/h4-13,19-21,31H,2-3,14-18H2,1H3,(H,34,38)(H,35,36,37)/t31-/m0/s1
InChIKeyLAKXZHYWBKQYEY-HKBQPEDESA-N
XLogP5.95
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[5-[4-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-[5-[4-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone (CID 57339474) is 1-[(2S)-2-[5-[4-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-[5-[4-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-[5-[4-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4ncnc(Nc5ccc(N6CCOCC6)cc5)c4c3)cc2)[nH]1.
What is the InChIKey of 1-[(2S)-2-[5-[4-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is LAKXZHYWBKQYEY-HKBQPEDESA-N. The full InChI is InChI=1S/C33H33N7O2/c1-22(41)40-14-2-3-31(40)33-34-20-30(38-33)24-6-4-23(5-7-24)25-8-13-29-28(19-25)32(36-21-35-29)37-26-9-11-27(12-10-26)39-15-17-42-18-16-39/h4-13,19-21,31H,2-3,14-18H2,1H3,(H,34,38)(H,35,36,37)/t31-/m0/s1.
What are the key properties of 1-[(2S)-2-[5-[4-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?
1-[(2S)-2-[5-[4-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 559.67 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[5-[4-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 57339474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).