[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]-2-pyridinyl]piperazin-2-yl]methanol

C27H27ClFN5O — CID 126531981

IUPAC[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]-2-pyridinyl]piperazin-2-yl]methanol
SMILESC[C@@H](Nc1c(Cl)cnc2ccc(-c3ccc(N4CCNC(CO)C4)nc3)cc12)c1ccccc1F
InChIInChI=1S/C27H27ClFN5O/c1-17(21-4-2-3-5-24(21)29)33-27-22-12-18(6-8-25(22)31-14-23(27)28)19-7-9-26(32-13-19)34-11-10-30-20(15-34)16-35/h2-9,12-14,17,20,30,35H,10-11,15-16H2,1H3,(H,31,33)/t17-,20?/m1/s1
InChIKeyZOQQMWAFDHKFKT-DIAVIDTQSA-N
MW492.00 g/mol
LogP5.03
Rot. Bonds6

About [4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]-2-pyridinyl]piperazin-2-yl]methanol

[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]-2-pyridinyl]piperazin-2-yl]methanol (PubChem CID 126531981) has the molecular formula C27H27ClFN5O and a molecular weight of 492.00 g/mol. Its IUPAC name is [4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]-2-pyridinyl]piperazin-2-yl]methanol.

Molecular Properties

Compound Name[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]-2-pyridinyl]piperazin-2-yl]methanol
PubChem CID126531981
Molecular FormulaC27H27ClFN5O
Molecular Weight492.00 g/mol
Exact Mass491.19
IUPAC Name[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]-2-pyridinyl]piperazin-2-yl]methanol
SMILESC[C@@H](Nc1c(Cl)cnc2ccc(-c3ccc(N4CCNC(CO)C4)nc3)cc12)c1ccccc1F
InChIInChI=1S/C27H27ClFN5O/c1-17(21-4-2-3-5-24(21)29)33-27-22-12-18(6-8-25(22)31-14-23(27)28)19-7-9-26(32-13-19)34-11-10-30-20(15-34)16-35/h2-9,12-14,17,20,30,35H,10-11,15-16H2,1H3,(H,31,33)/t17-,20?/m1/s1
InChIKeyZOQQMWAFDHKFKT-DIAVIDTQSA-N
XLogP5.03
TPSA73.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.00
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[5-[3-chloro-4-[[(1S)-2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-2-yl]methanol
CID 126530973
2-[4-[5-[3-chloro-4-[[2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-2-yl]acetic acid
CID 155375823
3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(2-morpholin-4-ylpyrimidin-5-yl)quinolin-4-amine
CID 126532375
3-amino-3-[4-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]phenyl]cyclobutan-1-ol
CID 126531121
4-[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]-4-hydroxycyclohexan-1-one
CID 126531098
2-[5-[3-chloro-4-[[2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126532018
[[2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]methanesulfinate
CID 135286490
2-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-pyrrolidin-1-ylphenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126530701
3-[5-[3-chloro-7-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 140893370
1-[4-[3-chloro-7-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]phenyl]-2-(methylamino)ethanol
CID 126532692
3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorobenzoic acid
CID 126531644
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 [4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]-2-pyridinyl]piperazin-2-yl]methanol?
The IUPAC name of [4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]-2-pyridinyl]piperazin-2-yl]methanol (CID 126531981) is [4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]-2-pyridinyl]piperazin-2-yl]methanol.
What is the SMILES notation for [4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]-2-pyridinyl]piperazin-2-yl]methanol?
The canonical SMILES for [4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]-2-pyridinyl]piperazin-2-yl]methanol is C[C@@H](Nc1c(Cl)cnc2ccc(-c3ccc(N4CCNC(CO)C4)nc3)cc12)c1ccccc1F.
What is the InChIKey of [4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]-2-pyridinyl]piperazin-2-yl]methanol?
The InChIKey is ZOQQMWAFDHKFKT-DIAVIDTQSA-N. The full InChI is InChI=1S/C27H27ClFN5O/c1-17(21-4-2-3-5-24(21)29)33-27-22-12-18(6-8-25(22)31-14-23(27)28)19-7-9-26(32-13-19)34-11-10-30-20(15-34)16-35/h2-9,12-14,17,20,30,35H,10-11,15-16H2,1H3,(H,31,33)/t17-,20?/m1/s1.
What are the key properties of [4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]-2-pyridinyl]piperazin-2-yl]methanol?
[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]-2-pyridinyl]piperazin-2-yl]methanol has a molecular weight of 492.00 g/mol, XLogP of 5.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]-2-pyridinyl]piperazin-2-yl]methanol is sourced from PubChem (CID 126531981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).