2-[5-[3-chloro-4-[(1-chloro-2-methylprop-2-enyl)amino]-8-fluoroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol

C20H19Cl2FN4O — CID 145244643

IUPAC2-[5-[3-chloro-4-[(1-chloro-2-methylprop-2-enyl)amino]-8-fluoroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
SMILESC=C(C)C(Cl)Nc1c(Cl)cnc2c(F)cc(-c3cnc(C(C)(C)O)nc3)cc12
InChIInChI=1S/C20H19Cl2FN4O/c1-10(2)18(22)27-16-13-5-11(6-15(23)17(13)24-9-14(16)21)12-7-25-19(26-8-12)20(3,4)28/h5-9,18,28H,1H2,2-4H3,(H,24,27)
InChIKeyNTZFTOYHTAHZOA-UHFFFAOYSA-N
MW421.30 g/mol
LogP5.26
Rot. Bonds5

About 2-[5-[3-chloro-4-[(1-chloro-2-methylprop-2-enyl)amino]-8-fluoroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol

2-[5-[3-chloro-4-[(1-chloro-2-methylprop-2-enyl)amino]-8-fluoroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol (PubChem CID 145244643) has the molecular formula C20H19Cl2FN4O and a molecular weight of 421.30 g/mol. Its IUPAC name is 2-[5-[3-chloro-4-[(1-chloro-2-methylprop-2-enyl)amino]-8-fluoroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[3-chloro-4-[(1-chloro-2-methylprop-2-enyl)amino]-8-fluoroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
PubChem CID145244643
Molecular FormulaC20H19Cl2FN4O
Molecular Weight421.30 g/mol
Exact Mass420.09
IUPAC Name2-[5-[3-chloro-4-[(1-chloro-2-methylprop-2-enyl)amino]-8-fluoroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
SMILESC=C(C)C(Cl)Nc1c(Cl)cnc2c(F)cc(-c3cnc(C(C)(C)O)nc3)cc12
InChIInChI=1S/C20H19Cl2FN4O/c1-10(2)18(22)27-16-13-5-11(6-15(23)17(13)24-9-14(16)21)12-7-25-19(26-8-12)20(3,4)28/h5-9,18,28H,1H2,2-4H3,(H,24,27)
InChIKeyNTZFTOYHTAHZOA-UHFFFAOYSA-N
XLogP5.26
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.30
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[5-[3-chloro-4-[(1-chloro-2-methylprop-2-enyl)amino]-8-fluoroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-chloro-4-[(1-chloro-2-methylprop-2-enyl)amino]-8-fluoroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The IUPAC name of 2-[5-[3-chloro-4-[(1-chloro-2-methylprop-2-enyl)amino]-8-fluoroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol (CID 145244643) is 2-[5-[3-chloro-4-[(1-chloro-2-methylprop-2-enyl)amino]-8-fluoroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[3-chloro-4-[(1-chloro-2-methylprop-2-enyl)amino]-8-fluoroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[3-chloro-4-[(1-chloro-2-methylprop-2-enyl)amino]-8-fluoroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol is C=C(C)C(Cl)Nc1c(Cl)cnc2c(F)cc(-c3cnc(C(C)(C)O)nc3)cc12.
What is the InChIKey of 2-[5-[3-chloro-4-[(1-chloro-2-methylprop-2-enyl)amino]-8-fluoroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The InChIKey is NTZFTOYHTAHZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2FN4O/c1-10(2)18(22)27-16-13-5-11(6-15(23)17(13)24-9-14(16)21)12-7-25-19(26-8-12)20(3,4)28/h5-9,18,28H,1H2,2-4H3,(H,24,27).
What are the key properties of 2-[5-[3-chloro-4-[(1-chloro-2-methylprop-2-enyl)amino]-8-fluoroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
2-[5-[3-chloro-4-[(1-chloro-2-methylprop-2-enyl)amino]-8-fluoroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol has a molecular weight of 421.30 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-chloro-4-[(1-chloro-2-methylprop-2-enyl)amino]-8-fluoroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol is sourced from PubChem (CID 145244643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).