2-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]propane-1,2-diol

C28H30ClFN4O3 — CID 126531233

IUPAC2-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]propane-1,2-diol
SMILESCc1nc2ccc(-c3cnc(C(C)(C)O)nc3)cc2c(N[C@H](C)c2cc(C(C)(O)CO)ccc2F)c1Cl
InChIInChI=1S/C28H30ClFN4O3/c1-15(20-11-19(7-8-22(20)30)28(5,37)14-35)34-25-21-10-17(6-9-23(21)33-16(2)24(25)29)18-12-31-26(32-13-18)27(3,4)36/h6-13,15,35-37H,14H2,1-5H3,(H,33,34)/t15-,28?/m1/s1
InChIKeyKMIVQPHHBXJILQ-AATNMNKESA-N
MW525.02 g/mol
LogP5.39
Rot. Bonds7

About 2-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]propane-1,2-diol

2-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]propane-1,2-diol (PubChem CID 126531233) has the molecular formula C28H30ClFN4O3 and a molecular weight of 525.02 g/mol. Its IUPAC name is 2-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]propane-1,2-diol.

Molecular Properties

Compound Name2-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]propane-1,2-diol
PubChem CID126531233
Molecular FormulaC28H30ClFN4O3
Molecular Weight525.02 g/mol
Exact Mass524.20
IUPAC Name2-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]propane-1,2-diol
SMILESCc1nc2ccc(-c3cnc(C(C)(C)O)nc3)cc2c(N[C@H](C)c2cc(C(C)(O)CO)ccc2F)c1Cl
InChIInChI=1S/C28H30ClFN4O3/c1-15(20-11-19(7-8-22(20)30)28(5,37)14-35)34-25-21-10-17(6-9-23(21)33-16(2)24(25)29)18-12-31-26(32-13-18)27(3,4)36/h6-13,15,35-37H,14H2,1-5H3,(H,33,34)/t15-,28?/m1/s1
InChIKeyKMIVQPHHBXJILQ-AATNMNKESA-N
XLogP5.39
TPSA111.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.02
LogP ≤ 55.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]propane-1,2-diol 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

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
1-[3-[(1R)-1-[[3-chloro-6-[2-(1-hydroxy-1-iodoethyl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]-1-iodoethane-1,2-diol
CID 126565947
1-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]ethanone
CID 126531856
2-[5-[3-chloro-4-[1-[2-fluoro-5-(3-hydroxypropoxy)phenyl]ethylamino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126531526
[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]carbamic acid
CID 126532152
2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(2-methylphenyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126531528
2-[5-[4-[[1-(5-bromo-2-fluorophenyl)-2,2-difluoroethyl]amino]-3-chloro-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126531091
2-[5-[3-chloro-4-[[(1S)-2,2-difluoro-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 140893348
2-[5-[3-chloro-7-fluoro-4-[1-[2-fluoro-5-(2-hydroxyethoxy)phenyl]ethylamino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126530769
3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorobenzoic acid
CID 126531644
2-[5-[3-chloro-2-methyl-4-(2-methylprop-2-enylamino)quinolin-6-yl]pyrimidin-2-yl]propan-2-ol;fluoromethane
CID 145244350
1-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]ethane-1,2-diol
CID 126530699

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]propane-1,2-diol?
The IUPAC name of 2-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]propane-1,2-diol (CID 126531233) is 2-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]propane-1,2-diol.
What is the SMILES notation for 2-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]propane-1,2-diol?
The canonical SMILES for 2-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]propane-1,2-diol is Cc1nc2ccc(-c3cnc(C(C)(C)O)nc3)cc2c(N[C@H](C)c2cc(C(C)(O)CO)ccc2F)c1Cl.
What is the InChIKey of 2-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]propane-1,2-diol?
The InChIKey is KMIVQPHHBXJILQ-AATNMNKESA-N. The full InChI is InChI=1S/C28H30ClFN4O3/c1-15(20-11-19(7-8-22(20)30)28(5,37)14-35)34-25-21-10-17(6-9-23(21)33-16(2)24(25)29)18-12-31-26(32-13-18)27(3,4)36/h6-13,15,35-37H,14H2,1-5H3,(H,33,34)/t15-,28?/m1/s1.
What are the key properties of 2-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]propane-1,2-diol?
2-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]propane-1,2-diol has a molecular weight of 525.02 g/mol, XLogP of 5.39, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]propane-1,2-diol is sourced from PubChem (CID 126531233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).