5-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]-N-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide;tetrahydrochloride

C29H34Cl4FN7O2S2 — CID 68812037

IUPAC5-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]-N-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide;tetrahydrochloride
SMILESCN1CCN(CCN(C)S(=O)(=O)c2ccc(-c3ncnc4ccc(-c5cn[nH]c5-c5ccc(F)cc5)cc34)s2)CC1.Cl.Cl.Cl.Cl
InChIInChI=1S/C29H30FN7O2S2.4ClH/c1-35-11-14-37(15-12-35)16-13-36(2)41(38,39)27-10-9-26(40-27)29-23-17-21(5-8-25(23)31-19-32-29)24-18-33-34-28(24)20-3-6-22(30)7-4-20;;;;/h3-10,17-19H,11-16H2,1-2H3,(H,33,34);4*1H
InChIKeyBVPCTCDRCTZFRL-UHFFFAOYSA-N
MW737.58 g/mol
LogP6.11
Rot. Bonds8

About 5-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]-N-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide;tetrahydrochloride

5-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]-N-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide;tetrahydrochloride (PubChem CID 68812037) has the molecular formula C29H34Cl4FN7O2S2 and a molecular weight of 737.58 g/mol. Its IUPAC name is 5-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]-N-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide;tetrahydrochloride.

Molecular Properties

Compound Name5-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]-N-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide;tetrahydrochloride
PubChem CID68812037
Molecular FormulaC29H34Cl4FN7O2S2
Molecular Weight737.58 g/mol
Exact Mass735.10
IUPAC Name5-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]-N-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide;tetrahydrochloride
SMILESCN1CCN(CCN(C)S(=O)(=O)c2ccc(-c3ncnc4ccc(-c5cn[nH]c5-c5ccc(F)cc5)cc34)s2)CC1.Cl.Cl.Cl.Cl
InChIInChI=1S/C29H30FN7O2S2.4ClH/c1-35-11-14-37(15-12-35)16-13-36(2)41(38,39)27-10-9-26(40-27)29-23-17-21(5-8-25(23)31-19-32-29)24-18-33-34-28(24)20-3-6-22(30)7-4-20;;;;/h3-10,17-19H,11-16H2,1-2H3,(H,33,34);4*1H
InChIKeyBVPCTCDRCTZFRL-UHFFFAOYSA-N
XLogP6.11
TPSA98.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.58
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(((5-(4-aminoquinazolin-6-yl)thiophen-2-yl)methyl)amino)-N-(3,4-difluorobenzyl)pyridine-3-sulfonamide
CID 67086136
6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline
CID 10165072
6-[5-(4-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline
CID 10299764
5-[6-[3-(4-Fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]thiophene-2-sulfonic acid
CID 22031019
4-(5-Cyclopropylsulfonylthiophen-2-yl)-6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]quinazoline
CID 22031083
4-[4-(2-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline
CID 22031093
6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-[4-(5-methylsulfonylthiophen-2-yl)piperazin-1-yl]quinazoline
CID 22031116
4-(5-Methylsulfonylthiophen-2-yl)-6-[3-[4-(trifluoromethyl)phenyl]-1-tritylpyrazol-4-yl]quinazoline
CID 22031240
4-(5-Cyclopropylsulfonylthiophen-2-yl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazoline
CID 22031442
6-[3-(4-Fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline
CID 22031476
6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-[5-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]quinazoline
CID 22031484
6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)quinazoline
CID 22031532

Frequently Asked Questions

What is the IUPAC name of 5-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]-N-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide;tetrahydrochloride?
The IUPAC name of 5-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]-N-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide;tetrahydrochloride (CID 68812037) is 5-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]-N-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide;tetrahydrochloride.
What is the SMILES notation for 5-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]-N-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide;tetrahydrochloride?
The canonical SMILES for 5-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]-N-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide;tetrahydrochloride is CN1CCN(CCN(C)S(=O)(=O)c2ccc(-c3ncnc4ccc(-c5cn[nH]c5-c5ccc(F)cc5)cc34)s2)CC1.Cl.Cl.Cl.Cl.
What is the InChIKey of 5-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]-N-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide;tetrahydrochloride?
The InChIKey is BVPCTCDRCTZFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN7O2S2.4ClH/c1-35-11-14-37(15-12-35)16-13-36(2)41(38,39)27-10-9-26(40-27)29-23-17-21(5-8-25(23)31-19-32-29)24-18-33-34-28(24)20-3-6-22(30)7-4-20;;;;/h3-10,17-19H,11-16H2,1-2H3,(H,33,34);4*1H.
What are the key properties of 5-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]-N-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide;tetrahydrochloride?
5-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]-N-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide;tetrahydrochloride has a molecular weight of 737.58 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]-N-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide;tetrahydrochloride is sourced from PubChem (CID 68812037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).