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

C25H22ClFN4O3 — CID 126531644

IUPAC3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorobenzoic acid
SMILESC[C@@H](Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C25H22ClFN4O3/c1-13(17-9-15(23(32)33)4-6-20(17)27)31-22-18-8-14(5-7-21(18)28-12-19(22)26)16-10-29-24(30-11-16)25(2,3)34/h4-13,34H,1-3H3,(H,28,31)(H,32,33)/t13-/m1/s1
InChIKeyTXRUEAUZRZRTKO-CYBMUJFWSA-N
MW480.93 g/mol
LogP5.58
Rot. Bonds6

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

3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorobenzoic acid (PubChem CID 126531644) has the molecular formula C25H22ClFN4O3 and a molecular weight of 480.93 g/mol. Its IUPAC name is 3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorobenzoic acid
PubChem CID126531644
Molecular FormulaC25H22ClFN4O3
Molecular Weight480.93 g/mol
Exact Mass480.14
IUPAC Name3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorobenzoic acid
SMILESC[C@@H](Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C25H22ClFN4O3/c1-13(17-9-15(23(32)33)4-6-20(17)27)31-22-18-8-14(5-7-21(18)28-12-19(22)26)16-10-29-24(30-11-16)25(2,3)34/h4-13,34H,1-3H3,(H,28,31)(H,32,33)/t13-/m1/s1
InChIKeyTXRUEAUZRZRTKO-CYBMUJFWSA-N
XLogP5.58
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.93
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorobenzoic acid (CID 126531644) is 3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorobenzoic acid is C[C@@H](Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorobenzoic acid?
The InChIKey is TXRUEAUZRZRTKO-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H22ClFN4O3/c1-13(17-9-15(23(32)33)4-6-20(17)27)31-22-18-8-14(5-7-21(18)28-12-19(22)26)16-10-29-24(30-11-16)25(2,3)34/h4-13,34H,1-3H3,(H,28,31)(H,32,33)/t13-/m1/s1.
What are the key properties of 3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorobenzoic acid?
3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorobenzoic acid has a molecular weight of 480.93 g/mol, XLogP of 5.58, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorobenzoic acid is sourced from PubChem (CID 126531644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).