2-[1-[6-chloro-3-methyl-4-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinazolin-8-yl]ethylamino]-5-fluorobenzoic acid

C24H24ClF4N5O3 — CID 170450478

IUPAC2-[1-[6-chloro-3-methyl-4-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinazolin-8-yl]ethylamino]-5-fluorobenzoic acid
SMILESCC(Nc1ccc(F)cc1C(=O)O)c1cc(Cl)cc2c(=O)n(C)c(N3CCN(CC(F)(F)F)CC3)nc12
InChIInChI=1S/C24H24ClF4N5O3/c1-13(30-19-4-3-15(26)11-17(19)22(36)37)16-9-14(25)10-18-20(16)31-23(32(2)21(18)35)34-7-5-33(6-8-34)12-24(27,28)29/h3-4,9-11,13,30H,5-8,12H2,1-2H3,(H,36,37)
InChIKeyLXSNIOZUILZNLH-UHFFFAOYSA-N
MW541.93 g/mol
LogP4.28
Rot. Bonds6

About 2-[1-[6-chloro-3-methyl-4-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinazolin-8-yl]ethylamino]-5-fluorobenzoic acid

2-[1-[6-chloro-3-methyl-4-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinazolin-8-yl]ethylamino]-5-fluorobenzoic acid (PubChem CID 170450478) has the molecular formula C24H24ClF4N5O3 and a molecular weight of 541.93 g/mol. Its IUPAC name is 2-[1-[6-chloro-3-methyl-4-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinazolin-8-yl]ethylamino]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[1-[6-chloro-3-methyl-4-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinazolin-8-yl]ethylamino]-5-fluorobenzoic acid
PubChem CID170450478
Molecular FormulaC24H24ClF4N5O3
Molecular Weight541.93 g/mol
Exact Mass541.15
IUPAC Name2-[1-[6-chloro-3-methyl-4-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinazolin-8-yl]ethylamino]-5-fluorobenzoic acid
SMILESCC(Nc1ccc(F)cc1C(=O)O)c1cc(Cl)cc2c(=O)n(C)c(N3CCN(CC(F)(F)F)CC3)nc12
InChIInChI=1S/C24H24ClF4N5O3/c1-13(30-19-4-3-15(26)11-17(19)22(36)37)16-9-14(25)10-18-20(16)31-23(32(2)21(18)35)34-7-5-33(6-8-34)12-24(27,28)29/h3-4,9-11,13,30H,5-8,12H2,1-2H3,(H,36,37)
InChIKeyLXSNIOZUILZNLH-UHFFFAOYSA-N
XLogP4.28
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.93
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(6-chloro-3-methyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylamino]benzoic acid
CID 170753493
5-chloro-2-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753327
2-[1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylamino]-4-fluorobenzoic acid
CID 170753603
2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 169212672
2-[1-[6-bromo-2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 169212707
6-chloro-3-[[(1R)-1-[6-chloro-3-ethyl-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 170173742
2-[[(1S)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753200
2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170753388
6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethylamino]pyridine-2-carboxylic acid
CID 169154789
8-[(1R)-1-(2-bromo-4-fluoroanilino)ethyl]-3,6-dimethyl-2-morpholin-4-ylquinazolin-4-one
CID 170753248
2-[[(1R)-1-(6-methoxy-3-methyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753384
6-chloro-3-[1-[6-chloro-2-[4-(4-fluoro-1-methylpyrazol-3-yl)piperidin-1-yl]-3-methyl-4-oxoquinazolin-8-yl]ethylamino]-N-methylsulfanylpyridine-2-carboxamide
CID 176692235

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-chloro-3-methyl-4-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinazolin-8-yl]ethylamino]-5-fluorobenzoic acid?
The IUPAC name of 2-[1-[6-chloro-3-methyl-4-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinazolin-8-yl]ethylamino]-5-fluorobenzoic acid (CID 170450478) is 2-[1-[6-chloro-3-methyl-4-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinazolin-8-yl]ethylamino]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[1-[6-chloro-3-methyl-4-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinazolin-8-yl]ethylamino]-5-fluorobenzoic acid?
The canonical SMILES for 2-[1-[6-chloro-3-methyl-4-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinazolin-8-yl]ethylamino]-5-fluorobenzoic acid is CC(Nc1ccc(F)cc1C(=O)O)c1cc(Cl)cc2c(=O)n(C)c(N3CCN(CC(F)(F)F)CC3)nc12.
What is the InChIKey of 2-[1-[6-chloro-3-methyl-4-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinazolin-8-yl]ethylamino]-5-fluorobenzoic acid?
The InChIKey is LXSNIOZUILZNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF4N5O3/c1-13(30-19-4-3-15(26)11-17(19)22(36)37)16-9-14(25)10-18-20(16)31-23(32(2)21(18)35)34-7-5-33(6-8-34)12-24(27,28)29/h3-4,9-11,13,30H,5-8,12H2,1-2H3,(H,36,37).
What are the key properties of 2-[1-[6-chloro-3-methyl-4-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinazolin-8-yl]ethylamino]-5-fluorobenzoic acid?
2-[1-[6-chloro-3-methyl-4-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinazolin-8-yl]ethylamino]-5-fluorobenzoic acid has a molecular weight of 541.93 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-chloro-3-methyl-4-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinazolin-8-yl]ethylamino]-5-fluorobenzoic acid is sourced from PubChem (CID 170450478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).