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

C26H26ClFN4O3 — CID 126530699

IUPAC1-[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
SMILESC[C@@H](Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1cc(C(O)CO)ccc1F
InChIInChI=1S/C26H26ClFN4O3/c1-14(18-9-16(23(34)13-33)4-6-21(18)28)32-24-19-8-15(5-7-22(19)29-12-20(24)27)17-10-30-25(31-11-17)26(2,3)35/h4-12,14,23,33-35H,13H2,1-3H3,(H,29,32)/t14-,23?/m1/s1
InChIKeyMJMLXVOZNQLXIV-PDNQZYNLSA-N
MW496.97 g/mol
LogP4.91
Rot. Bonds7

About 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

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 (PubChem CID 126530699) has the molecular formula C26H26ClFN4O3 and a molecular weight of 496.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID126530699
Molecular FormulaC26H26ClFN4O3
Molecular Weight496.97 g/mol
Exact Mass496.17
IUPAC Name1-[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
SMILESC[C@@H](Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1cc(C(O)CO)ccc1F
InChIInChI=1S/C26H26ClFN4O3/c1-14(18-9-16(23(34)13-33)4-6-21(18)28)32-24-19-8-15(5-7-22(19)29-12-20(24)27)17-10-30-25(31-11-17)26(2,3)35/h4-12,14,23,33-35H,13H2,1-3H3,(H,29,32)/t14-,23?/m1/s1
InChIKeyMJMLXVOZNQLXIV-PDNQZYNLSA-N
XLogP4.91
TPSA111.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.97
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]ethanone
CID 126532093
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-4-[1-(2-chloro-5-fluoro-4-pyridinyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126531189
2-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-methylsulfonylphenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126531168
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-4-[[(1R)-1-(2-fluoro-5-pyrrolidin-1-ylphenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126530701
3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluoro-N,N-dimethylbenzamide
CID 126530994
3-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]sulfonylpropanoic acid
CID 126531535
2-[5-[3-chloro-4-[[(1R)-1-chloroethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 145244491
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
1-[3-[(1R)-1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorophenyl]ethane-1,2-diol
CID 126531141
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1cc(C(O)CO)ccc1F.
What is the InChIKey of 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?
The InChIKey is MJMLXVOZNQLXIV-PDNQZYNLSA-N. The full InChI is InChI=1S/C26H26ClFN4O3/c1-14(18-9-16(23(34)13-33)4-6-21(18)28)32-24-19-8-15(5-7-22(19)29-12-20(24)27)17-10-30-25(31-11-17)26(2,3)35/h4-12,14,23,33-35H,13H2,1-3H3,(H,29,32)/t14-,23?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 496.97 g/mol, XLogP of 4.91, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126530699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).