2-(3-fluoro-4-piperazin-1-ylanilino)-8-propan-2-ylquinazolin-7-ol

C21H24FN5O — CID 135550640

IUPAC2-(3-fluoro-4-piperazin-1-ylanilino)-8-propan-2-ylquinazolin-7-ol
SMILESCC(C)c1c(O)ccc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc12
InChIInChI=1S/C21H24FN5O/c1-13(2)19-18(28)6-3-14-12-24-21(26-20(14)19)25-15-4-5-17(16(22)11-15)27-9-7-23-8-10-27/h3-6,11-13,23,28H,7-10H2,1-2H3,(H,24,25,26)
InChIKeyUFZTYZQJFHHZTL-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.75
Rot. Bonds4

About 2-(3-fluoro-4-piperazin-1-ylanilino)-8-propan-2-ylquinazolin-7-ol

2-(3-fluoro-4-piperazin-1-ylanilino)-8-propan-2-ylquinazolin-7-ol (PubChem CID 135550640) has the molecular formula C21H24FN5O and a molecular weight of 381.46 g/mol. Its IUPAC name is 2-(3-fluoro-4-piperazin-1-ylanilino)-8-propan-2-ylquinazolin-7-ol.

Molecular Properties

Compound Name2-(3-fluoro-4-piperazin-1-ylanilino)-8-propan-2-ylquinazolin-7-ol
PubChem CID135550640
Molecular FormulaC21H24FN5O
Molecular Weight381.46 g/mol
Exact Mass381.20
IUPAC Name2-(3-fluoro-4-piperazin-1-ylanilino)-8-propan-2-ylquinazolin-7-ol
SMILESCC(C)c1c(O)ccc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc12
InChIInChI=1S/C21H24FN5O/c1-13(2)19-18(28)6-3-14-12-24-21(26-20(14)19)25-15-4-5-17(16(22)11-15)27-9-7-23-8-10-27/h3-6,11-13,23,28H,7-10H2,1-2H3,(H,24,25,26)
InChIKeyUFZTYZQJFHHZTL-UHFFFAOYSA-N
XLogP3.75
TPSA73.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2-(3-fluoro-4-piperazin-1-ylanilino)-8-propan-2-ylquinazolin-7-ol?
The IUPAC name of 2-(3-fluoro-4-piperazin-1-ylanilino)-8-propan-2-ylquinazolin-7-ol (CID 135550640) is 2-(3-fluoro-4-piperazin-1-ylanilino)-8-propan-2-ylquinazolin-7-ol.
What is the SMILES notation for 2-(3-fluoro-4-piperazin-1-ylanilino)-8-propan-2-ylquinazolin-7-ol?
The canonical SMILES for 2-(3-fluoro-4-piperazin-1-ylanilino)-8-propan-2-ylquinazolin-7-ol is CC(C)c1c(O)ccc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc12.
What is the InChIKey of 2-(3-fluoro-4-piperazin-1-ylanilino)-8-propan-2-ylquinazolin-7-ol?
The InChIKey is UFZTYZQJFHHZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O/c1-13(2)19-18(28)6-3-14-12-24-21(26-20(14)19)25-15-4-5-17(16(22)11-15)27-9-7-23-8-10-27/h3-6,11-13,23,28H,7-10H2,1-2H3,(H,24,25,26).
What are the key properties of 2-(3-fluoro-4-piperazin-1-ylanilino)-8-propan-2-ylquinazolin-7-ol?
2-(3-fluoro-4-piperazin-1-ylanilino)-8-propan-2-ylquinazolin-7-ol has a molecular weight of 381.46 g/mol, XLogP of 3.75, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-piperazin-1-ylanilino)-8-propan-2-ylquinazolin-7-ol is sourced from PubChem (CID 135550640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).