[4-[5-[3-chloro-4-[[(1S)-2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-2-yl]methanol

C26H24ClF3N6O — CID 126530973

IUPAC[4-[5-[3-chloro-4-[[(1S)-2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-2-yl]methanol
SMILESOCC1CN(c2ncc(-c3ccc4ncc(Cl)c(N[C@@H](c5ccccc5F)C(F)F)c4c3)cn2)CCN1
InChIInChI=1S/C26H24ClF3N6O/c27-20-12-32-22-6-5-15(16-10-33-26(34-11-16)36-8-7-31-17(13-36)14-37)9-19(22)23(20)35-24(25(29)30)18-3-1-2-4-21(18)28/h1-6,9-12,17,24-25,31,37H,7-8,13-14H2,(H,32,35)/t17?,24-/m0/s1
InChIKeyTUVDZYIWVWNGRV-UCSBTNPJSA-N
MW528.97 g/mol
LogP4.67
Rot. Bonds7

About [4-[5-[3-chloro-4-[[(1S)-2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-2-yl]methanol

[4-[5-[3-chloro-4-[[(1S)-2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-2-yl]methanol (PubChem CID 126530973) has the molecular formula C26H24ClF3N6O and a molecular weight of 528.97 g/mol. Its IUPAC name is [4-[5-[3-chloro-4-[[(1S)-2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-2-yl]methanol.

Molecular Properties

Compound Name[4-[5-[3-chloro-4-[[(1S)-2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-2-yl]methanol
PubChem CID126530973
Molecular FormulaC26H24ClF3N6O
Molecular Weight528.97 g/mol
Exact Mass528.17
IUPAC Name[4-[5-[3-chloro-4-[[(1S)-2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-2-yl]methanol
SMILESOCC1CN(c2ncc(-c3ccc4ncc(Cl)c(N[C@@H](c5ccccc5F)C(F)F)c4c3)cn2)CCN1
InChIInChI=1S/C26H24ClF3N6O/c27-20-12-32-22-6-5-15(16-10-33-26(34-11-16)36-8-7-31-17(13-36)14-37)9-19(22)23(20)35-24(25(29)30)18-3-1-2-4-21(18)28/h1-6,9-12,17,24-25,31,37H,7-8,13-14H2,(H,32,35)/t17?,24-/m0/s1
InChIKeyTUVDZYIWVWNGRV-UCSBTNPJSA-N
XLogP4.67
TPSA86.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.97
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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
[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]-2-pyridinyl]piperazin-2-yl]methanol
CID 126531981
2-[4-[5-[3-chloro-4-[[2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]-2-oxopiperazin-1-yl]acetic acid
CID 135286505
3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(2-morpholin-4-ylpyrimidin-5-yl)quinolin-4-amine
CID 126532375
[[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
3-amino-3-[4-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]phenyl]cyclobutan-1-ol
CID 126531121
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
4-[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]-4-hydroxycyclohexan-1-one
CID 126531098
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
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
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
3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorobenzoic acid
CID 126531644

Frequently Asked Questions

What is the IUPAC name of [4-[5-[3-chloro-4-[[(1S)-2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-2-yl]methanol?
The IUPAC name of [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) is [4-[5-[3-chloro-4-[[(1S)-2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-2-yl]methanol.
What is the SMILES notation for [4-[5-[3-chloro-4-[[(1S)-2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-2-yl]methanol?
The canonical SMILES for [4-[5-[3-chloro-4-[[(1S)-2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-2-yl]methanol is OCC1CN(c2ncc(-c3ccc4ncc(Cl)c(N[C@@H](c5ccccc5F)C(F)F)c4c3)cn2)CCN1.
What is the InChIKey of [4-[5-[3-chloro-4-[[(1S)-2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-2-yl]methanol?
The InChIKey is TUVDZYIWVWNGRV-UCSBTNPJSA-N. The full InChI is InChI=1S/C26H24ClF3N6O/c27-20-12-32-22-6-5-15(16-10-33-26(34-11-16)36-8-7-31-17(13-36)14-37)9-19(22)23(20)35-24(25(29)30)18-3-1-2-4-21(18)28/h1-6,9-12,17,24-25,31,37H,7-8,13-14H2,(H,32,35)/t17?,24-/m0/s1.
What are the key properties of [4-[5-[3-chloro-4-[[(1S)-2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-2-yl]methanol?
[4-[5-[3-chloro-4-[[(1S)-2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-2-yl]methanol has a molecular weight of 528.97 g/mol, XLogP of 4.67, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[3-chloro-4-[[(1S)-2,2-difluoro-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-2-yl]methanol is sourced from PubChem (CID 126530973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).