1-[4-(3-chloro-4-fluoroanilino)-6-[5-(methanesulfonamido)-3-pyridinyl]quinazolin-3-ium-3-yl]-N-[5-[4-(3-ethynylanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide

C42H31ClFN10O4S2+ — CID 155713828

IUPAC1-[4-(3-chloro-4-fluoroanilino)-6-[5-(methanesulfonamido)-3-pyridinyl]quinazolin-3-ium-3-yl]-N-[5-[4-(3-ethynylanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide
SMILESC#Cc1cccc(Nc2ncnc3ccc(-c4cncc(NS(=O)(=O)C[n+]5cnc6ccc(-c7cncc(NS(C)(=O)=O)c7)cc6c5Nc5ccc(F)c(Cl)c5)c4)cc23)c1
InChIInChI=1S/C42H30ClFN10O4S2/c1-3-26-5-4-6-31(13-26)50-41-35-16-27(7-11-39(35)47-23-48-41)30-15-34(22-46-20-30)53-60(57,58)25-54-24-49-40-12-8-28(29-14-33(21-45-19-29)52-59(2,55)56)17-36(40)42(54)51-32-9-10-38(44)37(43)18-32/h1,4-24,52-53H,25H2,2H3,(H,47,48,50)/p+1
InChIKeyIAPVGADAEDRJBP-UHFFFAOYSA-O
MW858.36 g/mol
LogP7.62
Rot. Bonds12

About 1-[4-(3-chloro-4-fluoroanilino)-6-[5-(methanesulfonamido)-3-pyridinyl]quinazolin-3-ium-3-yl]-N-[5-[4-(3-ethynylanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide

1-[4-(3-chloro-4-fluoroanilino)-6-[5-(methanesulfonamido)-3-pyridinyl]quinazolin-3-ium-3-yl]-N-[5-[4-(3-ethynylanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide (PubChem CID 155713828) has the molecular formula C42H31ClFN10O4S2+ and a molecular weight of 858.36 g/mol. Its IUPAC name is 1-[4-(3-chloro-4-fluoroanilino)-6-[5-(methanesulfonamido)-3-pyridinyl]quinazolin-3-ium-3-yl]-N-[5-[4-(3-ethynylanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound Name1-[4-(3-chloro-4-fluoroanilino)-6-[5-(methanesulfonamido)-3-pyridinyl]quinazolin-3-ium-3-yl]-N-[5-[4-(3-ethynylanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide
PubChem CID155713828
Molecular FormulaC42H31ClFN10O4S2+
Molecular Weight858.36 g/mol
Exact Mass857.16
IUPAC Name1-[4-(3-chloro-4-fluoroanilino)-6-[5-(methanesulfonamido)-3-pyridinyl]quinazolin-3-ium-3-yl]-N-[5-[4-(3-ethynylanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide
SMILESC#Cc1cccc(Nc2ncnc3ccc(-c4cncc(NS(=O)(=O)C[n+]5cnc6ccc(-c7cncc(NS(C)(=O)=O)c7)cc6c5Nc5ccc(F)c(Cl)c5)c4)cc23)c1
InChIInChI=1S/C42H30ClFN10O4S2/c1-3-26-5-4-6-31(13-26)50-41-35-16-27(7-11-39(35)47-23-48-41)30-15-34(22-46-20-30)53-60(57,58)25-54-24-49-40-12-8-28(29-14-33(21-45-19-29)52-59(2,55)56)17-36(40)42(54)51-32-9-10-38(44)37(43)18-32/h1,4-24,52-53H,25H2,2H3,(H,47,48,50)/p+1
InChIKeyIAPVGADAEDRJBP-UHFFFAOYSA-O
XLogP7.62
TPSA184.73 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.36
LogP ≤ 57.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[4-(3-chloro-4-fluoroanilino)-6-[5-(methanesulfonamido)-3-pyridinyl]quinazolin-3-ium-3-yl]-N-[5-[4-(3-ethynylanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

N-[5-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]methanesulfonamide
CID 137370841
N-[5-[5-[(6-bromoquinazolin-4-yl)amino]-3-pyridinyl]-3-pyridinyl]methanesulfonamide
CID 121416216
N-[2-chloro-5-[4-(4-fluoro-3-methylanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide
CID 164978282
N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-(4-methylpiperazin-1-yl)ethanesulfonamide
CID 121427590
N-(3-chloro-4-fluorophenyl)-6-[4-chloro-3-(methylamino)phenyl]quinazolin-4-amine;formaldehyde
CID 142344379
N-[2-chloro-5-[4-(3-chloro-4-methylanilino)quinazolin-6-yl]phenyl]methanesulfonamide
CID 158691583
N-(3-chloro-4-fluorophenyl)-6-[5-(2-morpholin-4-ylethylsulfonylmethyl)-3-pyridinyl]quinazolin-4-amine
CID 148597163
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-methylsulfonylphenyl)quinazolin-4-amine
CID 71662570
N-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-ynyl]prop-2-ynamide
CID 71556124
N-(3-chloro-4-fluorophenyl)quinazolin-4-amine
CID 725409
N-(3-ethynylphenyl)-6-methylpyrido[3,4-d]pyrimidin-4-amine
CID 22460851
N-(3-chloro-4-fluorophenyl)-6-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-4-amine
CID 127045270

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-4-fluoroanilino)-6-[5-(methanesulfonamido)-3-pyridinyl]quinazolin-3-ium-3-yl]-N-[5-[4-(3-ethynylanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide?
The IUPAC name of 1-[4-(3-chloro-4-fluoroanilino)-6-[5-(methanesulfonamido)-3-pyridinyl]quinazolin-3-ium-3-yl]-N-[5-[4-(3-ethynylanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide (CID 155713828) is 1-[4-(3-chloro-4-fluoroanilino)-6-[5-(methanesulfonamido)-3-pyridinyl]quinazolin-3-ium-3-yl]-N-[5-[4-(3-ethynylanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for 1-[4-(3-chloro-4-fluoroanilino)-6-[5-(methanesulfonamido)-3-pyridinyl]quinazolin-3-ium-3-yl]-N-[5-[4-(3-ethynylanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide?
The canonical SMILES for 1-[4-(3-chloro-4-fluoroanilino)-6-[5-(methanesulfonamido)-3-pyridinyl]quinazolin-3-ium-3-yl]-N-[5-[4-(3-ethynylanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide is C#Cc1cccc(Nc2ncnc3ccc(-c4cncc(NS(=O)(=O)C[n+]5cnc6ccc(-c7cncc(NS(C)(=O)=O)c7)cc6c5Nc5ccc(F)c(Cl)c5)c4)cc23)c1.
What is the InChIKey of 1-[4-(3-chloro-4-fluoroanilino)-6-[5-(methanesulfonamido)-3-pyridinyl]quinazolin-3-ium-3-yl]-N-[5-[4-(3-ethynylanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide?
The InChIKey is IAPVGADAEDRJBP-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H30ClFN10O4S2/c1-3-26-5-4-6-31(13-26)50-41-35-16-27(7-11-39(35)47-23-48-41)30-15-34(22-46-20-30)53-60(57,58)25-54-24-49-40-12-8-28(29-14-33(21-45-19-29)52-59(2,55)56)17-36(40)42(54)51-32-9-10-38(44)37(43)18-32/h1,4-24,52-53H,25H2,2H3,(H,47,48,50)/p+1.
What are the key properties of 1-[4-(3-chloro-4-fluoroanilino)-6-[5-(methanesulfonamido)-3-pyridinyl]quinazolin-3-ium-3-yl]-N-[5-[4-(3-ethynylanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide?
1-[4-(3-chloro-4-fluoroanilino)-6-[5-(methanesulfonamido)-3-pyridinyl]quinazolin-3-ium-3-yl]-N-[5-[4-(3-ethynylanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide has a molecular weight of 858.36 g/mol, XLogP of 7.62, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-4-fluoroanilino)-6-[5-(methanesulfonamido)-3-pyridinyl]quinazolin-3-ium-3-yl]-N-[5-[4-(3-ethynylanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 155713828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).