2-(N-(3-fluoropiperazin-1-yl)anilino)-8-propan-2-ylquinazolin-7-ol

C21H24FN5O — CID 136592086

IUPAC2-(N-(3-fluoropiperazin-1-yl)anilino)-8-propan-2-ylquinazolin-7-ol
SMILESCC(C)c1c(O)ccc2cnc(N(c3ccccc3)N3CCNC(F)C3)nc12
InChIInChI=1S/C21H24FN5O/c1-14(2)19-17(28)9-8-15-12-24-21(25-20(15)19)27(16-6-4-3-5-7-16)26-11-10-23-18(22)13-26/h3-9,12,14,18,23,28H,10-11,13H2,1-2H3
InChIKeyKWYDOQNRKBUHBW-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.71
Rot. Bonds4

About 2-(N-(3-fluoropiperazin-1-yl)anilino)-8-propan-2-ylquinazolin-7-ol

2-(N-(3-fluoropiperazin-1-yl)anilino)-8-propan-2-ylquinazolin-7-ol (PubChem CID 136592086) has the molecular formula C21H24FN5O and a molecular weight of 381.46 g/mol. Its IUPAC name is 2-(N-(3-fluoropiperazin-1-yl)anilino)-8-propan-2-ylquinazolin-7-ol.

Molecular Properties

Compound Name2-(N-(3-fluoropiperazin-1-yl)anilino)-8-propan-2-ylquinazolin-7-ol
PubChem CID136592086
Molecular FormulaC21H24FN5O
Molecular Weight381.46 g/mol
Exact Mass381.20
IUPAC Name2-(N-(3-fluoropiperazin-1-yl)anilino)-8-propan-2-ylquinazolin-7-ol
SMILESCC(C)c1c(O)ccc2cnc(N(c3ccccc3)N3CCNC(F)C3)nc12
InChIInChI=1S/C21H24FN5O/c1-14(2)19-17(28)9-8-15-12-24-21(25-20(15)19)27(16-6-4-3-5-7-16)26-11-10-23-18(22)13-26/h3-9,12,14,18,23,28H,10-11,13H2,1-2H3
InChIKeyKWYDOQNRKBUHBW-UHFFFAOYSA-N
XLogP3.71
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(N-(3-fluoropiperazin-1-yl)anilino)-8-propan-2-ylquinazolin-7-ol?
The IUPAC name of 2-(N-(3-fluoropiperazin-1-yl)anilino)-8-propan-2-ylquinazolin-7-ol (CID 136592086) is 2-(N-(3-fluoropiperazin-1-yl)anilino)-8-propan-2-ylquinazolin-7-ol.
What is the SMILES notation for 2-(N-(3-fluoropiperazin-1-yl)anilino)-8-propan-2-ylquinazolin-7-ol?
The canonical SMILES for 2-(N-(3-fluoropiperazin-1-yl)anilino)-8-propan-2-ylquinazolin-7-ol is CC(C)c1c(O)ccc2cnc(N(c3ccccc3)N3CCNC(F)C3)nc12.
What is the InChIKey of 2-(N-(3-fluoropiperazin-1-yl)anilino)-8-propan-2-ylquinazolin-7-ol?
The InChIKey is KWYDOQNRKBUHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O/c1-14(2)19-17(28)9-8-15-12-24-21(25-20(15)19)27(16-6-4-3-5-7-16)26-11-10-23-18(22)13-26/h3-9,12,14,18,23,28H,10-11,13H2,1-2H3.
What are the key properties of 2-(N-(3-fluoropiperazin-1-yl)anilino)-8-propan-2-ylquinazolin-7-ol?
2-(N-(3-fluoropiperazin-1-yl)anilino)-8-propan-2-ylquinazolin-7-ol has a molecular weight of 381.46 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3-fluoropiperazin-1-yl)anilino)-8-propan-2-ylquinazolin-7-ol is sourced from PubChem (CID 136592086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).