3-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]sulfonylpropanoic acid

C27H26ClFN4O5S — CID 126531535

IUPAC3-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]sulfonylpropanoic acid
SMILESCC(Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1cc(S(=O)(=O)CCC(=O)O)ccc1F
InChIInChI=1S/C27H26ClFN4O5S/c1-15(19-11-18(5-6-22(19)29)39(37,38)9-8-24(34)35)33-25-20-10-16(4-7-23(20)30-14-21(25)28)17-12-31-26(32-13-17)27(2,3)36/h4-7,10-15,36H,8-9H2,1-3H3,(H,30,33)(H,34,35)
InChIKeyQPCAATCUKJAOAY-UHFFFAOYSA-N
MW573.05 g/mol
LogP5.13
Rot. Bonds9

About 3-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]sulfonylpropanoic acid

3-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]sulfonylpropanoic acid (PubChem CID 126531535) has the molecular formula C27H26ClFN4O5S and a molecular weight of 573.05 g/mol. Its IUPAC name is 3-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]sulfonylpropanoic acid.

Molecular Properties

Compound Name3-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]sulfonylpropanoic acid
PubChem CID126531535
Molecular FormulaC27H26ClFN4O5S
Molecular Weight573.05 g/mol
Exact Mass572.13
IUPAC Name3-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]sulfonylpropanoic acid
SMILESCC(Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1cc(S(=O)(=O)CCC(=O)O)ccc1F
InChIInChI=1S/C27H26ClFN4O5S/c1-15(19-11-18(5-6-22(19)29)39(37,38)9-8-24(34)35)33-25-20-10-16(4-7-23(20)30-14-21(25)28)17-12-31-26(32-13-17)27(2,3)36/h4-7,10-15,36H,8-9H2,1-3H3,(H,30,33)(H,34,35)
InChIKeyQPCAATCUKJAOAY-UHFFFAOYSA-N
XLogP5.13
TPSA142.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.05
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]sulfonylpropanoic acid?
The IUPAC name of 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) is 3-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]sulfonylpropanoic acid.
What is the SMILES notation for 3-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]sulfonylpropanoic acid?
The canonical SMILES for 3-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]sulfonylpropanoic acid is CC(Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1cc(S(=O)(=O)CCC(=O)O)ccc1F.
What is the InChIKey of 3-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]sulfonylpropanoic acid?
The InChIKey is QPCAATCUKJAOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN4O5S/c1-15(19-11-18(5-6-22(19)29)39(37,38)9-8-24(34)35)33-25-20-10-16(4-7-23(20)30-14-21(25)28)17-12-31-26(32-13-17)27(2,3)36/h4-7,10-15,36H,8-9H2,1-3H3,(H,30,33)(H,34,35).
What are the key properties of 3-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]sulfonylpropanoic acid?
3-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]sulfonylpropanoic acid has a molecular weight of 573.05 g/mol, XLogP of 5.13, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]sulfonylpropanoic acid is sourced from PubChem (CID 126531535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).