2-[[2-[4-[5-[3-chloro-7-fluoro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]acetic acid

C29H28ClF2N7O3 — CID 126530308

IUPAC2-[[2-[4-[5-[3-chloro-7-fluoro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]acetic acid
SMILESC[C@@H](Nc1c(Cl)cnc2cc(F)c(-c3cnc(N4CCN(CC(=O)NCC(=O)O)CC4)nc3)cc12)c1ccccc1F
InChIInChI=1S/C29H28ClF2N7O3/c1-17(19-4-2-3-5-23(19)31)37-28-21-10-20(24(32)11-25(21)33-14-22(28)30)18-12-35-29(36-13-18)39-8-6-38(7-9-39)16-26(40)34-15-27(41)42/h2-5,10-14,17H,6-9,15-16H2,1H3,(H,33,37)(H,34,40)(H,41,42)/t17-/m1/s1
InChIKeyZKFQDHVMMYOZKG-QGZVFWFLSA-N
MW596.04 g/mol
LogP4.12
Rot. Bonds9

About 2-[[2-[4-[5-[3-chloro-7-fluoro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]acetic acid

2-[[2-[4-[5-[3-chloro-7-fluoro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]acetic acid (PubChem CID 126530308) has the molecular formula C29H28ClF2N7O3 and a molecular weight of 596.04 g/mol. Its IUPAC name is 2-[[2-[4-[5-[3-chloro-7-fluoro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[4-[5-[3-chloro-7-fluoro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]acetic acid
PubChem CID126530308
Molecular FormulaC29H28ClF2N7O3
Molecular Weight596.04 g/mol
Exact Mass595.19
IUPAC Name2-[[2-[4-[5-[3-chloro-7-fluoro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]acetic acid
SMILESC[C@@H](Nc1c(Cl)cnc2cc(F)c(-c3cnc(N4CCN(CC(=O)NCC(=O)O)CC4)nc3)cc12)c1ccccc1F
InChIInChI=1S/C29H28ClF2N7O3/c1-17(19-4-2-3-5-23(19)31)37-28-21-10-20(24(32)11-25(21)33-14-22(28)30)18-12-35-29(36-13-18)39-8-6-38(7-9-39)16-26(40)34-15-27(41)42/h2-5,10-14,17H,6-9,15-16H2,1H3,(H,33,37)(H,34,40)(H,41,42)/t17-/m1/s1
InChIKeyZKFQDHVMMYOZKG-QGZVFWFLSA-N
XLogP4.12
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.04
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[4-[5-[3-chloro-7-fluoro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[5-[3-chloro-7-fluoro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[4-[5-[3-chloro-7-fluoro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]acetic acid (CID 126530308) is 2-[[2-[4-[5-[3-chloro-7-fluoro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[4-[5-[3-chloro-7-fluoro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[4-[5-[3-chloro-7-fluoro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]acetic acid is C[C@@H](Nc1c(Cl)cnc2cc(F)c(-c3cnc(N4CCN(CC(=O)NCC(=O)O)CC4)nc3)cc12)c1ccccc1F.
What is the InChIKey of 2-[[2-[4-[5-[3-chloro-7-fluoro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]acetic acid?
The InChIKey is ZKFQDHVMMYOZKG-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H28ClF2N7O3/c1-17(19-4-2-3-5-23(19)31)37-28-21-10-20(24(32)11-25(21)33-14-22(28)30)18-12-35-29(36-13-18)39-8-6-38(7-9-39)16-26(40)34-15-27(41)42/h2-5,10-14,17H,6-9,15-16H2,1H3,(H,33,37)(H,34,40)(H,41,42)/t17-/m1/s1.
What are the key properties of 2-[[2-[4-[5-[3-chloro-7-fluoro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]acetic acid?
2-[[2-[4-[5-[3-chloro-7-fluoro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]acetic acid has a molecular weight of 596.04 g/mol, XLogP of 4.12, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[5-[3-chloro-7-fluoro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 126530308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).