4-[[6-fluoro-7-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]benzene-1,2-diol;bis(4-[[6-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]benzene-1,2-diol);4-[[7-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-5-yl]amino]benzene-1,2-diol

C100H95FN24O20 — CID 160587704

IUPAC4-[[6-fluoro-7-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]benzene-1,2-diol;bis(4-[[6-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]benzene-1,2-diol);4-[[7-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-5-yl]amino]benzene-1,2-diol
SMILESCN1CCN(c2cc(Nc3ccc(O)c(O)c3)c3cnc(/C=C/c4ccc([N+](=O)[O-])o4)nc3c2)CC1.CN1CCN(c2cc3nc(/C=C/c4ccc([N+](=O)[O-])o4)nc(Nc4ccc(O)c(O)c4)c3cc2F)CC1.CN1CCN(c2ccc3nc(/C=C/c4ccc([N+](=O)[O-])o4)nc(Nc4ccc(O)c(O)c4)c3c2)CC1.CN1CCN(c2ccc3nc(/C=C/c4ccc([N+](=O)[O-])o4)nc(Nc4ccc(O)c(O)c4)c3c2)CC1
InChIInChI=1S/C25H23FN6O5.3C25H24N6O5/c1-30-8-10-31(11-9-30)20-14-19-17(13-18(20)26)25(27-15-2-5-21(33)22(34)12-15)29-23(28-19)6-3-16-4-7-24(37-16)32(35)36;2*1-29-10-12-30(13-11-29)17-3-6-20-19(15-17)25(26-16-2-7-21(32)22(33)14-16)28-23(27-20)8-4-18-5-9-24(36-18)31(34)35;1-29-8-10-30(11-9-29)17-13-20(27-16-2-5-22(32)23(33)12-16)19-15-26-24(28-21(19)14-17)6-3-18-4-7-25(36-18)31(34)35/h2-7,12-14,33-34H,8-11H2,1H3,(H,27,28,29);2*2-9,14-15,32-33H,10-13H2,1H3,(H,26,27,28);2-7,12-15,27,32-33H,8-11H2,1H3/b6-3+;2*8-4+;6-3+
InChIKeyRCPKNBYBINLULQ-DGSHXDOZSA-N
MW1972.01 g/mol
LogP16.97
Rot. Bonds24

About 4-[[6-fluoro-7-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]benzene-1,2-diol;bis(4-[[6-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]benzene-1,2-diol);4-[[7-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-5-yl]amino]benzene-1,2-diol

4-[[6-fluoro-7-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]benzene-1,2-diol;bis(4-[[6-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]benzene-1,2-diol);4-[[7-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-5-yl]amino]benzene-1,2-diol (PubChem CID 160587704) has the molecular formula C100H95FN24O20 and a molecular weight of 1972.01 g/mol. Its IUPAC name is 4-[[6-fluoro-7-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]benzene-1,2-diol;bis(4-[[6-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]benzene-1,2-diol);4-[[7-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-5-yl]amino]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[6-fluoro-7-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]benzene-1,2-diol;bis(4-[[6-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]benzene-1,2-diol);4-[[7-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-5-yl]amino]benzene-1,2-diol
PubChem CID160587704
Molecular FormulaC100H95FN24O20
Molecular Weight1972.01 g/mol
Exact Mass1970.71
IUPAC Name4-[[6-fluoro-7-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]benzene-1,2-diol;bis(4-[[6-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]benzene-1,2-diol);4-[[7-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-5-yl]amino]benzene-1,2-diol
SMILESCN1CCN(c2cc(Nc3ccc(O)c(O)c3)c3cnc(/C=C/c4ccc([N+](=O)[O-])o4)nc3c2)CC1.CN1CCN(c2cc3nc(/C=C/c4ccc([N+](=O)[O-])o4)nc(Nc4ccc(O)c(O)c4)c3cc2F)CC1.CN1CCN(c2ccc3nc(/C=C/c4ccc([N+](=O)[O-])o4)nc(Nc4ccc(O)c(O)c4)c3c2)CC1.CN1CCN(c2ccc3nc(/C=C/c4ccc([N+](=O)[O-])o4)nc(Nc4ccc(O)c(O)c4)c3c2)CC1
InChIInChI=1S/C25H23FN6O5.3C25H24N6O5/c1-30-8-10-31(11-9-30)20-14-19-17(13-18(20)26)25(27-15-2-5-21(33)22(34)12-15)29-23(28-19)6-3-16-4-7-24(37-16)32(35)36;2*1-29-10-12-30(13-11-29)17-3-6-20-19(15-17)25(26-16-2-7-21(32)22(33)14-16)28-23(27-20)8-4-18-5-9-24(36-18)31(34)35;1-29-8-10-30(11-9-29)17-13-20(27-16-2-5-22(32)23(33)12-16)19-15-26-24(28-21(19)14-17)6-3-18-4-7-25(36-18)31(34)35/h2-7,12-14,33-34H,8-11H2,1H3,(H,27,28,29);2*2-9,14-15,32-33H,10-13H2,1H3,(H,26,27,28);2-7,12-15,27,32-33H,8-11H2,1H3/b6-3+;2*8-4+;6-3+
InChIKeyRCPKNBYBINLULQ-DGSHXDOZSA-N
XLogP16.97
TPSA564.12 Ų
H-Bond Donors12
H-Bond Acceptors40
Rotatable Bonds24
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001972.01
LogP ≤ 516.97
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[6-fluoro-7-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]benzene-1,2-diol;bis(4-[[6-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]benzene-1,2-diol);4-[[7-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-5-yl]amino]benzene-1,2-diol with MolForge

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Related Compounds

N-ethyl-7-fluoro-6-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-amine
CID 59743267
ethane;4-[[7-fluoro-6-morpholin-4-yl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol
CID 145476465
4-[[6,7-difluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol
CID 140510614
N-[7-fluoro-6-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]-2-(2-hydroxyphenyl)-1,3-thiazole-4-carboxamide
CID 136612146
4-[[5-fluoro-6-(4-hydroxyanilino)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-4-yl]amino]benzene-1,2-diol
CID 59774690
4-[7-fluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-6-yl]morpholine
CID 69170976
N-cyclopropyl-5-fluoro-6-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-amine
CID 90958018
3-[[[6-fluoro-5-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-4-yl]amino]oxymethyl]-6,7-dihydroxy-1,2,3,4-tetrahydroquinoxaline-2-carboxylic acid
CID 72558219
N-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]-3-nitropyridin-2-amine
CID 18967507
4-[3-[4-chloro-6-fluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-7-yl]propyl]morpholine
CID 59743277
acetic acid;2-amino-5-fluorobenzamide;4-aminophenol;4-chloro-6-fluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazoline;6-fluoro-2-methyl-3H-quinazolin-4-one;6-fluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-3H-quinazolin-4-one;4-[[6-fluoro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]phenol;5-nitrofuran-2-carbaldehyde;pentachloro-λ5-phosphane;phosphoryl trichloride;hydrochloride
CID 160744676
1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine
CID 2888142

Frequently Asked Questions

What is the IUPAC name of 4-[[6-fluoro-7-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]benzene-1,2-diol;bis(4-[[6-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]benzene-1,2-diol);4-[[7-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-5-yl]amino]benzene-1,2-diol?
The IUPAC name of 4-[[6-fluoro-7-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]benzene-1,2-diol;bis(4-[[6-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]benzene-1,2-diol);4-[[7-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-5-yl]amino]benzene-1,2-diol (CID 160587704) is 4-[[6-fluoro-7-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]benzene-1,2-diol;bis(4-[[6-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]benzene-1,2-diol);4-[[7-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-5-yl]amino]benzene-1,2-diol.
What is the SMILES notation for 4-[[6-fluoro-7-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]benzene-1,2-diol;bis(4-[[6-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]benzene-1,2-diol);4-[[7-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-5-yl]amino]benzene-1,2-diol?
The canonical SMILES for 4-[[6-fluoro-7-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]benzene-1,2-diol;bis(4-[[6-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]benzene-1,2-diol);4-[[7-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-5-yl]amino]benzene-1,2-diol is CN1CCN(c2cc(Nc3ccc(O)c(O)c3)c3cnc(/C=C/c4ccc([N+](=O)[O-])o4)nc3c2)CC1.CN1CCN(c2cc3nc(/C=C/c4ccc([N+](=O)[O-])o4)nc(Nc4ccc(O)c(O)c4)c3cc2F)CC1.CN1CCN(c2ccc3nc(/C=C/c4ccc([N+](=O)[O-])o4)nc(Nc4ccc(O)c(O)c4)c3c2)CC1.CN1CCN(c2ccc3nc(/C=C/c4ccc([N+](=O)[O-])o4)nc(Nc4ccc(O)c(O)c4)c3c2)CC1.
What is the InChIKey of 4-[[6-fluoro-7-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]benzene-1,2-diol;bis(4-[[6-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]benzene-1,2-diol);4-[[7-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-5-yl]amino]benzene-1,2-diol?
The InChIKey is RCPKNBYBINLULQ-DGSHXDOZSA-N. The full InChI is InChI=1S/C25H23FN6O5.3C25H24N6O5/c1-30-8-10-31(11-9-30)20-14-19-17(13-18(20)26)25(27-15-2-5-21(33)22(34)12-15)29-23(28-19)6-3-16-4-7-24(37-16)32(35)36;2*1-29-10-12-30(13-11-29)17-3-6-20-19(15-17)25(26-16-2-7-21(32)22(33)14-16)28-23(27-20)8-4-18-5-9-24(36-18)31(34)35;1-29-8-10-30(11-9-29)17-13-20(27-16-2-5-22(32)23(33)12-16)19-15-26-24(28-21(19)14-17)6-3-18-4-7-25(36-18)31(34)35/h2-7,12-14,33-34H,8-11H2,1H3,(H,27,28,29);2*2-9,14-15,32-33H,10-13H2,1H3,(H,26,27,28);2-7,12-15,27,32-33H,8-11H2,1H3/b6-3+;2*8-4+;6-3+.
What are the key properties of 4-[[6-fluoro-7-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]benzene-1,2-diol;bis(4-[[6-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]benzene-1,2-diol);4-[[7-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-5-yl]amino]benzene-1,2-diol?
4-[[6-fluoro-7-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]benzene-1,2-diol;bis(4-[[6-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]benzene-1,2-diol);4-[[7-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-5-yl]amino]benzene-1,2-diol has a molecular weight of 1972.01 g/mol, XLogP of 16.97, 24 rotatable bonds, 12 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-fluoro-7-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]benzene-1,2-diol;bis(4-[[6-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]amino]benzene-1,2-diol);4-[[7-(4-methylpiperazin-1-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-5-yl]amino]benzene-1,2-diol is sourced from PubChem (CID 160587704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).