2-[5-[4-[[(1R)-1-(5-amino-2-fluorophenyl)ethyl]amino]-3-chloroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol

C24H23ClFN5O — CID 135286961

IUPAC2-[5-[4-[[(1R)-1-(5-amino-2-fluorophenyl)ethyl]amino]-3-chloroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
SMILESC[C@@H](Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1cc(N)ccc1F
InChIInChI=1S/C24H23ClFN5O/c1-13(17-9-16(27)5-6-20(17)26)31-22-18-8-14(4-7-21(18)28-12-19(22)25)15-10-29-23(30-11-15)24(2,3)32/h4-13,32H,27H2,1-3H3,(H,28,31)/t13-/m1/s1
InChIKeyVTDKJYWNVKKUJD-CYBMUJFWSA-N
MW451.93 g/mol
LogP5.47
Rot. Bonds5

About 2-[5-[4-[[(1R)-1-(5-amino-2-fluorophenyl)ethyl]amino]-3-chloroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol

2-[5-[4-[[(1R)-1-(5-amino-2-fluorophenyl)ethyl]amino]-3-chloroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol (PubChem CID 135286961) has the molecular formula C24H23ClFN5O and a molecular weight of 451.93 g/mol. Its IUPAC name is 2-[5-[4-[[(1R)-1-(5-amino-2-fluorophenyl)ethyl]amino]-3-chloroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[4-[[(1R)-1-(5-amino-2-fluorophenyl)ethyl]amino]-3-chloroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
PubChem CID135286961
Molecular FormulaC24H23ClFN5O
Molecular Weight451.93 g/mol
Exact Mass451.16
IUPAC Name2-[5-[4-[[(1R)-1-(5-amino-2-fluorophenyl)ethyl]amino]-3-chloroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
SMILESC[C@@H](Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1cc(N)ccc1F
InChIInChI=1S/C24H23ClFN5O/c1-13(17-9-16(27)5-6-20(17)26)31-22-18-8-14(4-7-21(18)28-12-19(22)25)15-10-29-23(30-11-15)24(2,3)32/h4-13,32H,27H2,1-3H3,(H,28,31)/t13-/m1/s1
InChIKeyVTDKJYWNVKKUJD-CYBMUJFWSA-N
XLogP5.47
TPSA96.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.93
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[5-[4-[[(1R)-1-(5-amino-2-fluorophenyl)ethyl]amino]-3-chloroquinolin-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-[4-[[(1R)-1-(5-amino-2-fluorophenyl)ethyl]amino]-3-chloroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The IUPAC name of 2-[5-[4-[[(1R)-1-(5-amino-2-fluorophenyl)ethyl]amino]-3-chloroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol (CID 135286961) is 2-[5-[4-[[(1R)-1-(5-amino-2-fluorophenyl)ethyl]amino]-3-chloroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[4-[[(1R)-1-(5-amino-2-fluorophenyl)ethyl]amino]-3-chloroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[4-[[(1R)-1-(5-amino-2-fluorophenyl)ethyl]amino]-3-chloroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol is C[C@@H](Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1cc(N)ccc1F.
What is the InChIKey of 2-[5-[4-[[(1R)-1-(5-amino-2-fluorophenyl)ethyl]amino]-3-chloroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The InChIKey is VTDKJYWNVKKUJD-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H23ClFN5O/c1-13(17-9-16(27)5-6-20(17)26)31-22-18-8-14(4-7-21(18)28-12-19(22)25)15-10-29-23(30-11-15)24(2,3)32/h4-13,32H,27H2,1-3H3,(H,28,31)/t13-/m1/s1.
What are the key properties of 2-[5-[4-[[(1R)-1-(5-amino-2-fluorophenyl)ethyl]amino]-3-chloroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
2-[5-[4-[[(1R)-1-(5-amino-2-fluorophenyl)ethyl]amino]-3-chloroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol has a molecular weight of 451.93 g/mol, XLogP of 5.47, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[[(1R)-1-(5-amino-2-fluorophenyl)ethyl]amino]-3-chloroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol is sourced from PubChem (CID 135286961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).