2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid

C27H26ClFN6O2 — CID 126530757

IUPAC2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid
SMILESC[C@@H](Nc1c(Cl)cnc2ccc(-c3cnc(N4CCN(CC(=O)O)CC4)nc3)cc12)c1ccccc1F
InChIInChI=1S/C27H26ClFN6O2/c1-17(20-4-2-3-5-23(20)29)33-26-21-12-18(6-7-24(21)30-15-22(26)28)19-13-31-27(32-14-19)35-10-8-34(9-11-35)16-25(36)37/h2-7,12-15,17H,8-11,16H2,1H3,(H,30,33)(H,36,37)/t17-/m1/s1
InChIKeyYAKFYPWRWQOXRK-QGZVFWFLSA-N
MW521.00 g/mol
LogP4.86
Rot. Bonds7

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

2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid (PubChem CID 126530757) has the molecular formula C27H26ClFN6O2 and a molecular weight of 521.00 g/mol. Its IUPAC name is 2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid
PubChem CID126530757
Molecular FormulaC27H26ClFN6O2
Molecular Weight521.00 g/mol
Exact Mass520.18
IUPAC Name2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid
SMILESC[C@@H](Nc1c(Cl)cnc2ccc(-c3cnc(N4CCN(CC(=O)O)CC4)nc3)cc12)c1ccccc1F
InChIInChI=1S/C27H26ClFN6O2/c1-17(20-4-2-3-5-23(20)29)33-26-21-12-18(6-7-24(21)30-15-22(26)28)19-13-31-27(32-14-19)35-10-8-34(9-11-35)16-25(36)37/h2-7,12-15,17H,8-11,16H2,1H3,(H,30,33)(H,36,37)/t17-/m1/s1
InChIKeyYAKFYPWRWQOXRK-QGZVFWFLSA-N
XLogP4.86
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.00
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid (CID 126530757) is 2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid is C[C@@H](Nc1c(Cl)cnc2ccc(-c3cnc(N4CCN(CC(=O)O)CC4)nc3)cc12)c1ccccc1F.
What is the InChIKey of 2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid?
The InChIKey is YAKFYPWRWQOXRK-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H26ClFN6O2/c1-17(20-4-2-3-5-23(20)29)33-26-21-12-18(6-7-24(21)30-15-22(26)28)19-13-31-27(32-14-19)35-10-8-34(9-11-35)16-25(36)37/h2-7,12-15,17H,8-11,16H2,1H3,(H,30,33)(H,36,37)/t17-/m1/s1.
What are the key properties of 2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid?
2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid has a molecular weight of 521.00 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 126530757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).