2-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol

C26H26ClFN4O — CID 135286522

IUPAC2-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
SMILESCc1ccc(F)c([C@@H](C)Nc2c(Cl)c(C)nc3ccc(-c4cnc(C(C)(C)O)nc4)cc23)c1
InChIInChI=1S/C26H26ClFN4O/c1-14-6-8-21(28)19(10-14)15(2)32-24-20-11-17(7-9-22(20)31-16(3)23(24)27)18-12-29-25(30-13-18)26(4,5)33/h6-13,15,33H,1-5H3,(H,31,32)/t15-/m1/s1
InChIKeySALSMHPZWMRTFK-OAHLLOKOSA-N
MW464.97 g/mol
LogP6.50
Rot. Bonds5

About 2-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol

2-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol (PubChem CID 135286522) has the molecular formula C26H26ClFN4O and a molecular weight of 464.97 g/mol. Its IUPAC name is 2-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
PubChem CID135286522
Molecular FormulaC26H26ClFN4O
Molecular Weight464.97 g/mol
Exact Mass464.18
IUPAC Name2-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
SMILESCc1ccc(F)c([C@@H](C)Nc2c(Cl)c(C)nc3ccc(-c4cnc(C(C)(C)O)nc4)cc23)c1
InChIInChI=1S/C26H26ClFN4O/c1-14-6-8-21(28)19(10-14)15(2)32-24-20-11-17(7-9-22(20)31-16(3)23(24)27)18-12-29-25(30-13-18)26(4,5)33/h6-13,15,33H,1-5H3,(H,31,32)/t15-/m1/s1
InChIKeySALSMHPZWMRTFK-OAHLLOKOSA-N
XLogP6.50
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.97
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-2-methylquinolin-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-[[(1R)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The IUPAC name of 2-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol (CID 135286522) is 2-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol is Cc1ccc(F)c([C@@H](C)Nc2c(Cl)c(C)nc3ccc(-c4cnc(C(C)(C)O)nc4)cc23)c1.
What is the InChIKey of 2-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The InChIKey is SALSMHPZWMRTFK-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H26ClFN4O/c1-14-6-8-21(28)19(10-14)15(2)32-24-20-11-17(7-9-22(20)31-16(3)23(24)27)18-12-29-25(30-13-18)26(4,5)33/h6-13,15,33H,1-5H3,(H,31,32)/t15-/m1/s1.
What are the key properties of 2-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
2-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol has a molecular weight of 464.97 g/mol, XLogP of 6.50, 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-[[(1R)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol is sourced from PubChem (CID 135286522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).