N-[4-(3-chloro-4-fluoroanilino)-7-[(Z)-3-methyl-3-(4-methylpiperazin-1-yl)but-1-enyl]quinazolin-6-yl]methanesulfonamide

C25H30ClFN6O2S — CID 58998281

IUPACN-[4-(3-chloro-4-fluoroanilino)-7-[(Z)-3-methyl-3-(4-methylpiperazin-1-yl)but-1-enyl]quinazolin-6-yl]methanesulfonamide
SMILESCN1CCN(C(C)(C)/C=C\c2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2NS(C)(=O)=O)CC1
InChIInChI=1S/C25H30ClFN6O2S/c1-25(2,33-11-9-32(3)10-12-33)8-7-17-13-23-19(15-22(17)31-36(4,34)35)24(29-16-28-23)30-18-5-6-21(27)20(26)14-18/h5-8,13-16,31H,9-12H2,1-4H3,(H,28,29,30)/b8-7-
InChIKeyYVMRKFQCQOIGDE-FPLPWBNLSA-N
MW533.07 g/mol
LogP4.58
Rot. Bonds7

About N-[4-(3-chloro-4-fluoroanilino)-7-[(Z)-3-methyl-3-(4-methylpiperazin-1-yl)but-1-enyl]quinazolin-6-yl]methanesulfonamide

N-[4-(3-chloro-4-fluoroanilino)-7-[(Z)-3-methyl-3-(4-methylpiperazin-1-yl)but-1-enyl]quinazolin-6-yl]methanesulfonamide (PubChem CID 58998281) has the molecular formula C25H30ClFN6O2S and a molecular weight of 533.07 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-[(Z)-3-methyl-3-(4-methylpiperazin-1-yl)but-1-enyl]quinazolin-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)-7-[(Z)-3-methyl-3-(4-methylpiperazin-1-yl)but-1-enyl]quinazolin-6-yl]methanesulfonamide
PubChem CID58998281
Molecular FormulaC25H30ClFN6O2S
Molecular Weight533.07 g/mol
Exact Mass532.18
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)-7-[(Z)-3-methyl-3-(4-methylpiperazin-1-yl)but-1-enyl]quinazolin-6-yl]methanesulfonamide
SMILESCN1CCN(C(C)(C)/C=C\c2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2NS(C)(=O)=O)CC1
InChIInChI=1S/C25H30ClFN6O2S/c1-25(2,33-11-9-32(3)10-12-33)8-7-17-13-23-19(15-22(17)31-36(4,34)35)24(29-16-28-23)30-18-5-6-21(27)20(26)14-18/h5-8,13-16,31H,9-12H2,1-4H3,(H,28,29,30)/b8-7-
InChIKeyYVMRKFQCQOIGDE-FPLPWBNLSA-N
XLogP4.58
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.07
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]quinazolin-6-yl]methanesulfonamide
CID 58998197
N-[4-(3-chloro-4-fluoroanilino)-7-[3-methyl-3-(4-methylperoxysulfanylpiperazin-1-yl)but-1-ynyl]quinazolin-6-yl]methanesulfonamide
CID 58998354
N-[4-(3-chloro-4-fluoroanilino)-7-(4-morpholin-4-ylbut-1-ynyl)quinazolin-6-yl]methanesulfonamide
CID 58998213
N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylprop-1-ynyl)quinazolin-6-yl]methanesulfonamide
CID 58998066
N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-(4-methylpiperazin-1-yl)ethanesulfonamide
CID 121427590
N-[4-(3-chloro-4-fluoroanilino)-7-ethylquinazolin-6-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)but-2-enamide
CID 71244651
N-[7-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-4-[4-fluoro-3-(iodomethyl)anilino]quinazolin-6-yl]methanesulfonamide
CID 89320962
N-[4-(3-chloro-4-fluoroanilino)-7-(3-methyl-3-piperazin-1-ylbut-1-ynyl)quinazolin-6-yl]prop-2-enamide
CID 58998004
N-[4-(3-chloro-4-fluoroanilino)-7-[2-[4-(cyanomethyl)piperazin-1-yl]propan-2-yl]quinazolin-6-yl]prop-2-enamide
CID 89321097
N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[3-ethyl-3-(4-methylpiperazin-1-yl)pent-1-ynyl]quinazolin-4-amine
CID 58998362
7-chloro-N-(3-chloro-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 19001458
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpiperidin-4-yl)prop-2-enamide
CID 78160786

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-[(Z)-3-methyl-3-(4-methylpiperazin-1-yl)but-1-enyl]quinazolin-6-yl]methanesulfonamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-[(Z)-3-methyl-3-(4-methylpiperazin-1-yl)but-1-enyl]quinazolin-6-yl]methanesulfonamide (CID 58998281) is N-[4-(3-chloro-4-fluoroanilino)-7-[(Z)-3-methyl-3-(4-methylpiperazin-1-yl)but-1-enyl]quinazolin-6-yl]methanesulfonamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-[(Z)-3-methyl-3-(4-methylpiperazin-1-yl)but-1-enyl]quinazolin-6-yl]methanesulfonamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-[(Z)-3-methyl-3-(4-methylpiperazin-1-yl)but-1-enyl]quinazolin-6-yl]methanesulfonamide is CN1CCN(C(C)(C)/C=C\c2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2NS(C)(=O)=O)CC1.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-[(Z)-3-methyl-3-(4-methylpiperazin-1-yl)but-1-enyl]quinazolin-6-yl]methanesulfonamide?
The InChIKey is YVMRKFQCQOIGDE-FPLPWBNLSA-N. The full InChI is InChI=1S/C25H30ClFN6O2S/c1-25(2,33-11-9-32(3)10-12-33)8-7-17-13-23-19(15-22(17)31-36(4,34)35)24(29-16-28-23)30-18-5-6-21(27)20(26)14-18/h5-8,13-16,31H,9-12H2,1-4H3,(H,28,29,30)/b8-7-.
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-[(Z)-3-methyl-3-(4-methylpiperazin-1-yl)but-1-enyl]quinazolin-6-yl]methanesulfonamide?
N-[4-(3-chloro-4-fluoroanilino)-7-[(Z)-3-methyl-3-(4-methylpiperazin-1-yl)but-1-enyl]quinazolin-6-yl]methanesulfonamide has a molecular weight of 533.07 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-fluoroanilino)-7-[(Z)-3-methyl-3-(4-methylpiperazin-1-yl)but-1-enyl]quinazolin-6-yl]methanesulfonamide is sourced from PubChem (CID 58998281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).