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

C32H30ClFN4O — CID 126531528

IUPAC2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(2-methylphenyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
SMILESCc1ccccc1-c1ccc(F)c([C@@H](C)Nc2c(Cl)c(C)nc3ccc(-c4cnc(C(C)(C)O)nc4)cc23)c1
InChIInChI=1S/C32H30ClFN4O/c1-18-8-6-7-9-24(18)22-10-12-27(34)25(15-22)19(2)38-30-26-14-21(11-13-28(26)37-20(3)29(30)33)23-16-35-31(36-17-23)32(4,5)39/h6-17,19,39H,1-5H3,(H,37,38)/t19-/m1/s1
InChIKeyODFNOHOOPORSDX-LJQANCHMSA-N
MW541.07 g/mol
LogP8.17
Rot. Bonds6

About 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

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 (PubChem CID 126531528) has the molecular formula C32H30ClFN4O and a molecular weight of 541.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(2-methylphenyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
PubChem CID126531528
Molecular FormulaC32H30ClFN4O
Molecular Weight541.07 g/mol
Exact Mass540.21
IUPAC Name2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(2-methylphenyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
SMILESCc1ccccc1-c1ccc(F)c([C@@H](C)Nc2c(Cl)c(C)nc3ccc(-c4cnc(C(C)(C)O)nc4)cc23)c1
InChIInChI=1S/C32H30ClFN4O/c1-18-8-6-7-9-24(18)22-10-12-27(34)25(15-22)19(2)38-30-26-14-21(11-13-28(26)37-20(3)29(30)33)23-16-35-31(36-17-23)32(4,5)39/h6-17,19,39H,1-5H3,(H,37,38)/t19-/m1/s1
InChIKeyODFNOHOOPORSDX-LJQANCHMSA-N
XLogP8.17
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.07
LogP ≤ 58.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
[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-[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
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
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
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
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-[(1R)-1-[(3-chloroquinolin-4-yl)amino]ethyl]-4-fluorophenyl]pyrimidin-2-yl]propan-2-ol
CID 126531760
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-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]phenoxy]acetic acid
CID 126531450

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1-c1ccc(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-(2-methylphenyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The InChIKey is ODFNOHOOPORSDX-LJQANCHMSA-N. The full InChI is InChI=1S/C32H30ClFN4O/c1-18-8-6-7-9-24(18)22-10-12-27(34)25(15-22)19(2)38-30-26-14-21(11-13-28(26)37-20(3)29(30)33)23-16-35-31(36-17-23)32(4,5)39/h6-17,19,39H,1-5H3,(H,37,38)/t19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 541.07 g/mol, XLogP of 8.17, 6 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-(2-methylphenyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol is sourced from PubChem (CID 126531528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).