3-[(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperidin-2-yl]pentan-3-ol

C28H36ClFN4O3 — CID 72544700

IUPAC3-[(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperidin-2-yl]pentan-3-ol
SMILESCCC(O)(CC)[C@@H]1CCCCN1CCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC
InChIInChI=1S/C28H36ClFN4O3/c1-4-28(35,5-2)26-9-6-7-12-34(26)13-8-14-37-25-16-20-23(17-24(25)36-3)31-18-32-27(20)33-19-10-11-22(30)21(29)15-19/h10-11,15-18,26,35H,4-9,12-14H2,1-3H3,(H,31,32,33)/t26-/m0/s1
InChIKeyVDEKMTXYECLCOK-SANMLTNESA-N
MW531.07 g/mol
LogP6.35
Rot. Bonds11

About 3-[(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperidin-2-yl]pentan-3-ol

3-[(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperidin-2-yl]pentan-3-ol (PubChem CID 72544700) has the molecular formula C28H36ClFN4O3 and a molecular weight of 531.07 g/mol. Its IUPAC name is 3-[(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperidin-2-yl]pentan-3-ol.

Molecular Properties

Compound Name3-[(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperidin-2-yl]pentan-3-ol
PubChem CID72544700
Molecular FormulaC28H36ClFN4O3
Molecular Weight531.07 g/mol
Exact Mass530.25
IUPAC Name3-[(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperidin-2-yl]pentan-3-ol
SMILESCCC(O)(CC)[C@@H]1CCCCN1CCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC
InChIInChI=1S/C28H36ClFN4O3/c1-4-28(35,5-2)26-9-6-7-12-34(26)13-8-14-37-25-16-20-23(17-24(25)36-3)31-18-32-27(20)33-19-10-11-22(30)21(29)15-19/h10-11,15-18,26,35H,4-9,12-14H2,1-3H3,(H,31,32,33)/t26-/m0/s1
InChIKeyVDEKMTXYECLCOK-SANMLTNESA-N
XLogP6.35
TPSA79.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.07
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperidin-2-yl]pentan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-chloro-4-fluorophenyl)-6-[3-[(2R)-2-ethylpiperidin-1-yl]propoxy]-7-methoxyquinazolin-4-amine
CID 72544473
[(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]pyrrolidin-2-yl]methanol
CID 25252963
(1S)-1-[(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]pyrrolidin-2-yl]propan-1-ol
CID 25253275
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 19077516
N-(3-chloro-4-fluorophenyl)-6-[3-(6-ethyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl)propoxy]-7-methoxyquinazolin-4-amine
CID 71571663
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl)propoxy]quinazolin-4-amine
CID 71571892
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(3-methoxypyrrolidin-1-yl)propoxy]quinazolin-4-amine
CID 25132295
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(6-methyl-2,6-diazabicyclo[2.2.1]heptan-2-yl)propoxy]quinazolin-4-amine
CID 25253583
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 167060447
N-(3-chloro-4-fluorophenyl)-7-(3-imidazol-1-ylpropoxy)-6-methoxyquinazolin-4-amine
CID 129239945
N-(3-chloro-4-fluorophenyl)-6-[3-(2,3-dihydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]-7-methoxyquinazolin-4-amine
CID 121362271

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperidin-2-yl]pentan-3-ol?
The IUPAC name of 3-[(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperidin-2-yl]pentan-3-ol (CID 72544700) is 3-[(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperidin-2-yl]pentan-3-ol.
What is the SMILES notation for 3-[(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperidin-2-yl]pentan-3-ol?
The canonical SMILES for 3-[(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperidin-2-yl]pentan-3-ol is CCC(O)(CC)[C@@H]1CCCCN1CCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC.
What is the InChIKey of 3-[(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperidin-2-yl]pentan-3-ol?
The InChIKey is VDEKMTXYECLCOK-SANMLTNESA-N. The full InChI is InChI=1S/C28H36ClFN4O3/c1-4-28(35,5-2)26-9-6-7-12-34(26)13-8-14-37-25-16-20-23(17-24(25)36-3)31-18-32-27(20)33-19-10-11-22(30)21(29)15-19/h10-11,15-18,26,35H,4-9,12-14H2,1-3H3,(H,31,32,33)/t26-/m0/s1.
What are the key properties of 3-[(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperidin-2-yl]pentan-3-ol?
3-[(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperidin-2-yl]pentan-3-ol has a molecular weight of 531.07 g/mol, XLogP of 6.35, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperidin-2-yl]pentan-3-ol is sourced from PubChem (CID 72544700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).