4-fluoro-2-[6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol

C21H23FN4O3 — CID 135921547

IUPAC4-fluoro-2-[6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol
SMILESCOCCOc1ccc2nc(-c3cc(F)ccc3O)nc(N[C@H]3CCNC3)c2c1
InChIInChI=1S/C21H23FN4O3/c1-28-8-9-29-15-3-4-18-16(11-15)20(24-14-6-7-23-12-14)26-21(25-18)17-10-13(22)2-5-19(17)27/h2-5,10-11,14,23,27H,6-9,12H2,1H3,(H,24,25,26)/t14-/m0/s1
InChIKeyRKGUXMFESOXRDK-AWEZNQCLSA-N
MW398.44 g/mol
LogP2.94
Rot. Bonds7

About 4-fluoro-2-[6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol

4-fluoro-2-[6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol (PubChem CID 135921547) has the molecular formula C21H23FN4O3 and a molecular weight of 398.44 g/mol. Its IUPAC name is 4-fluoro-2-[6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol
PubChem CID135921547
Molecular FormulaC21H23FN4O3
Molecular Weight398.44 g/mol
Exact Mass398.18
IUPAC Name4-fluoro-2-[6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol
SMILESCOCCOc1ccc2nc(-c3cc(F)ccc3O)nc(N[C@H]3CCNC3)c2c1
InChIInChI=1S/C21H23FN4O3/c1-28-8-9-29-15-3-4-18-16(11-15)20(24-14-6-7-23-12-14)26-21(25-18)17-10-13(22)2-5-19(17)27/h2-5,10-11,14,23,27H,6-9,12H2,1H3,(H,24,25,26)/t14-/m0/s1
InChIKeyRKGUXMFESOXRDK-AWEZNQCLSA-N
XLogP2.94
TPSA88.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?
The IUPAC name of 4-fluoro-2-[6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol (CID 135921547) is 4-fluoro-2-[6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol.
What is the SMILES notation for 4-fluoro-2-[6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?
The canonical SMILES for 4-fluoro-2-[6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol is COCCOc1ccc2nc(-c3cc(F)ccc3O)nc(N[C@H]3CCNC3)c2c1.
What is the InChIKey of 4-fluoro-2-[6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?
The InChIKey is RKGUXMFESOXRDK-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23FN4O3/c1-28-8-9-29-15-3-4-18-16(11-15)20(24-14-6-7-23-12-14)26-21(25-18)17-10-13(22)2-5-19(17)27/h2-5,10-11,14,23,27H,6-9,12H2,1H3,(H,24,25,26)/t14-/m0/s1.
What are the key properties of 4-fluoro-2-[6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol?
4-fluoro-2-[6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol has a molecular weight of 398.44 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[6-(2-methoxyethoxy)-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol is sourced from PubChem (CID 135921547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).