N-[3-(4-methylpiperazin-1-yl)phenyl]-8-(1-methylsulfonylpyrazol-4-yl)quinazolin-2-amine;molecular hydrogen

C23H27N7O2S — CID 145226282

IUPACN-[3-(4-methylpiperazin-1-yl)phenyl]-8-(1-methylsulfonylpyrazol-4-yl)quinazolin-2-amine;molecular hydrogen
SMILESCN1CCN(c2cccc(Nc3ncc4cccc(-c5cnn(S(C)(=O)=O)c5)c4n3)c2)CC1.[H][H]
InChIInChI=1S/C23H25N7O2S.H2/c1-28-9-11-29(12-10-28)20-7-4-6-19(13-20)26-23-24-14-17-5-3-8-21(22(17)27-23)18-15-25-30(16-18)33(2,31)32;/h3-8,13-16H,9-12H2,1-2H3,(H,24,26,27);1H
InChIKeyMSMPMYXKHJZXJW-UHFFFAOYSA-N
MW465.58 g/mol
LogP3.04
Rot. Bonds5

About N-[3-(4-methylpiperazin-1-yl)phenyl]-8-(1-methylsulfonylpyrazol-4-yl)quinazolin-2-amine;molecular hydrogen

N-[3-(4-methylpiperazin-1-yl)phenyl]-8-(1-methylsulfonylpyrazol-4-yl)quinazolin-2-amine;molecular hydrogen (PubChem CID 145226282) has the molecular formula C23H27N7O2S and a molecular weight of 465.58 g/mol. Its IUPAC name is N-[3-(4-methylpiperazin-1-yl)phenyl]-8-(1-methylsulfonylpyrazol-4-yl)quinazolin-2-amine;molecular hydrogen.

Molecular Properties

Compound NameN-[3-(4-methylpiperazin-1-yl)phenyl]-8-(1-methylsulfonylpyrazol-4-yl)quinazolin-2-amine;molecular hydrogen
PubChem CID145226282
Molecular FormulaC23H27N7O2S
Molecular Weight465.58 g/mol
Exact Mass465.19
IUPAC NameN-[3-(4-methylpiperazin-1-yl)phenyl]-8-(1-methylsulfonylpyrazol-4-yl)quinazolin-2-amine;molecular hydrogen
SMILESCN1CCN(c2cccc(Nc3ncc4cccc(-c5cnn(S(C)(=O)=O)c5)c4n3)c2)CC1.[H][H]
InChIInChI=1S/C23H25N7O2S.H2/c1-28-9-11-29(12-10-28)20-7-4-6-19(13-20)26-23-24-14-17-5-3-8-21(22(17)27-23)18-15-25-30(16-18)33(2,31)32;/h3-8,13-16H,9-12H2,1-2H3,(H,24,26,27);1H
InChIKeyMSMPMYXKHJZXJW-UHFFFAOYSA-N
XLogP3.04
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

8-[1-(3-ethyl-1-ethylsulfanylazetidin-3-yl)pyrazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;formamide
CID 145226267
N-[3-(4-methylpiperazin-1-yl)phenyl]-8-prop-1-en-2-ylquinazolin-2-amine
CID 145226199
N-[4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]-N-methylsulfonylmethanesulfonamide
CID 169275307
N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 23646635
4-[2-[3-(4-ethylpiperazin-1-yl)anilino]quinazolin-8-yl]benzamide
CID 145226202
3-fluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 154060383
4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]benzonitrile
CID 169275281
N-[5-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-3-pyridinyl]propanamide
CID 139310528
2-(methylamino)-6-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]benzaldehyde
CID 138463164
2-[3-(4-acetylpiperazin-1-yl)anilino]-8-[4-[cyanomethyl(sulfinato)amino]phenyl]quinazoline
CID 175199458
8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;methane;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride
CID 162105137
2-N-[3-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 69059062

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpiperazin-1-yl)phenyl]-8-(1-methylsulfonylpyrazol-4-yl)quinazolin-2-amine;molecular hydrogen?
The IUPAC name of N-[3-(4-methylpiperazin-1-yl)phenyl]-8-(1-methylsulfonylpyrazol-4-yl)quinazolin-2-amine;molecular hydrogen (CID 145226282) is N-[3-(4-methylpiperazin-1-yl)phenyl]-8-(1-methylsulfonylpyrazol-4-yl)quinazolin-2-amine;molecular hydrogen.
What is the SMILES notation for N-[3-(4-methylpiperazin-1-yl)phenyl]-8-(1-methylsulfonylpyrazol-4-yl)quinazolin-2-amine;molecular hydrogen?
The canonical SMILES for N-[3-(4-methylpiperazin-1-yl)phenyl]-8-(1-methylsulfonylpyrazol-4-yl)quinazolin-2-amine;molecular hydrogen is CN1CCN(c2cccc(Nc3ncc4cccc(-c5cnn(S(C)(=O)=O)c5)c4n3)c2)CC1.[H][H].
What is the InChIKey of N-[3-(4-methylpiperazin-1-yl)phenyl]-8-(1-methylsulfonylpyrazol-4-yl)quinazolin-2-amine;molecular hydrogen?
The InChIKey is MSMPMYXKHJZXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O2S.H2/c1-28-9-11-29(12-10-28)20-7-4-6-19(13-20)26-23-24-14-17-5-3-8-21(22(17)27-23)18-15-25-30(16-18)33(2,31)32;/h3-8,13-16H,9-12H2,1-2H3,(H,24,26,27);1H.
What are the key properties of N-[3-(4-methylpiperazin-1-yl)phenyl]-8-(1-methylsulfonylpyrazol-4-yl)quinazolin-2-amine;molecular hydrogen?
N-[3-(4-methylpiperazin-1-yl)phenyl]-8-(1-methylsulfonylpyrazol-4-yl)quinazolin-2-amine;molecular hydrogen has a molecular weight of 465.58 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpiperazin-1-yl)phenyl]-8-(1-methylsulfonylpyrazol-4-yl)quinazolin-2-amine;molecular hydrogen is sourced from PubChem (CID 145226282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).