8-cyclopentyl-2-(N-(3-fluoropiperazin-1-yl)anilino)quinazolin-7-ol

C23H26FN5O — CID 136501152

IUPAC8-cyclopentyl-2-(N-(3-fluoropiperazin-1-yl)anilino)quinazolin-7-ol
SMILESOc1ccc2cnc(N(c3ccccc3)N3CCNC(F)C3)nc2c1C1CCCC1
InChIInChI=1S/C23H26FN5O/c24-20-15-28(13-12-25-20)29(18-8-2-1-3-9-18)23-26-14-17-10-11-19(30)21(22(17)27-23)16-6-4-5-7-16/h1-3,8-11,14,16,20,25,30H,4-7,12-13,15H2
InChIKeyAINRNZNKNGEEJO-UHFFFAOYSA-N
MW407.49 g/mol
LogP4.25
Rot. Bonds4

About 8-cyclopentyl-2-(N-(3-fluoropiperazin-1-yl)anilino)quinazolin-7-ol

8-cyclopentyl-2-(N-(3-fluoropiperazin-1-yl)anilino)quinazolin-7-ol (PubChem CID 136501152) has the molecular formula C23H26FN5O and a molecular weight of 407.49 g/mol. Its IUPAC name is 8-cyclopentyl-2-(N-(3-fluoropiperazin-1-yl)anilino)quinazolin-7-ol.

Molecular Properties

Compound Name8-cyclopentyl-2-(N-(3-fluoropiperazin-1-yl)anilino)quinazolin-7-ol
PubChem CID136501152
Molecular FormulaC23H26FN5O
Molecular Weight407.49 g/mol
Exact Mass407.21
IUPAC Name8-cyclopentyl-2-(N-(3-fluoropiperazin-1-yl)anilino)quinazolin-7-ol
SMILESOc1ccc2cnc(N(c3ccccc3)N3CCNC(F)C3)nc2c1C1CCCC1
InChIInChI=1S/C23H26FN5O/c24-20-15-28(13-12-25-20)29(18-8-2-1-3-9-18)23-26-14-17-10-11-19(30)21(22(17)27-23)16-6-4-5-7-16/h1-3,8-11,14,16,20,25,30H,4-7,12-13,15H2
InChIKeyAINRNZNKNGEEJO-UHFFFAOYSA-N
XLogP4.25
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.25
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 8-cyclopentyl-2-(N-(3-fluoropiperazin-1-yl)anilino)quinazolin-7-ol?
The IUPAC name of 8-cyclopentyl-2-(N-(3-fluoropiperazin-1-yl)anilino)quinazolin-7-ol (CID 136501152) is 8-cyclopentyl-2-(N-(3-fluoropiperazin-1-yl)anilino)quinazolin-7-ol.
What is the SMILES notation for 8-cyclopentyl-2-(N-(3-fluoropiperazin-1-yl)anilino)quinazolin-7-ol?
The canonical SMILES for 8-cyclopentyl-2-(N-(3-fluoropiperazin-1-yl)anilino)quinazolin-7-ol is Oc1ccc2cnc(N(c3ccccc3)N3CCNC(F)C3)nc2c1C1CCCC1.
What is the InChIKey of 8-cyclopentyl-2-(N-(3-fluoropiperazin-1-yl)anilino)quinazolin-7-ol?
The InChIKey is AINRNZNKNGEEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O/c24-20-15-28(13-12-25-20)29(18-8-2-1-3-9-18)23-26-14-17-10-11-19(30)21(22(17)27-23)16-6-4-5-7-16/h1-3,8-11,14,16,20,25,30H,4-7,12-13,15H2.
What are the key properties of 8-cyclopentyl-2-(N-(3-fluoropiperazin-1-yl)anilino)quinazolin-7-ol?
8-cyclopentyl-2-(N-(3-fluoropiperazin-1-yl)anilino)quinazolin-7-ol has a molecular weight of 407.49 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-2-(N-(3-fluoropiperazin-1-yl)anilino)quinazolin-7-ol is sourced from PubChem (CID 136501152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).