[4-[1-[4-[6-(dimethylamino)-3-pyridinyl]-6,7-dimethoxyquinazolin-2-yl]pyrazol-4-yl]phenyl]-oxosulfanium

C26H23N6O3S+ — CID 174198576

IUPAC[4-[1-[4-[6-(dimethylamino)-3-pyridinyl]-6,7-dimethoxyquinazolin-2-yl]pyrazol-4-yl]phenyl]-oxosulfanium
SMILESCOc1cc2nc(-n3cc(-c4ccc([S+]=O)cc4)cn3)nc(-c3ccc(N(C)C)nc3)c2cc1OC
InChIInChI=1S/C26H23N6O3S/c1-31(2)24-10-7-17(13-27-24)25-20-11-22(34-3)23(35-4)12-21(20)29-26(30-25)32-15-18(14-28-32)16-5-8-19(36-33)9-6-16/h5-15H,1-4H3/q+1
InChIKeyVMYYRIUTJAFCHG-UHFFFAOYSA-N
MW499.58 g/mol
LogP4.41
Rot. Bonds7

About [4-[1-[4-[6-(dimethylamino)-3-pyridinyl]-6,7-dimethoxyquinazolin-2-yl]pyrazol-4-yl]phenyl]-oxosulfanium

[4-[1-[4-[6-(dimethylamino)-3-pyridinyl]-6,7-dimethoxyquinazolin-2-yl]pyrazol-4-yl]phenyl]-oxosulfanium (PubChem CID 174198576) has the molecular formula C26H23N6O3S+ and a molecular weight of 499.58 g/mol. Its IUPAC name is [4-[1-[4-[6-(dimethylamino)-3-pyridinyl]-6,7-dimethoxyquinazolin-2-yl]pyrazol-4-yl]phenyl]-oxosulfanium.

Molecular Properties

Compound Name[4-[1-[4-[6-(dimethylamino)-3-pyridinyl]-6,7-dimethoxyquinazolin-2-yl]pyrazol-4-yl]phenyl]-oxosulfanium
PubChem CID174198576
Molecular FormulaC26H23N6O3S+
Molecular Weight499.58 g/mol
Exact Mass499.15
IUPAC Name[4-[1-[4-[6-(dimethylamino)-3-pyridinyl]-6,7-dimethoxyquinazolin-2-yl]pyrazol-4-yl]phenyl]-oxosulfanium
SMILESCOc1cc2nc(-n3cc(-c4ccc([S+]=O)cc4)cn3)nc(-c3ccc(N(C)C)nc3)c2cc1OC
InChIInChI=1S/C26H23N6O3S/c1-31(2)24-10-7-17(13-27-24)25-20-11-22(34-3)23(35-4)12-21(20)29-26(30-25)32-15-18(14-28-32)16-5-8-19(36-33)9-6-16/h5-15H,1-4H3/q+1
InChIKeyVMYYRIUTJAFCHG-UHFFFAOYSA-N
XLogP4.41
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[6,7-dimethoxy-2-(4-pyridin-3-ylpyrazol-1-yl)quinazolin-4-yl]phenyl]ethanone
CID 162728427
4-[1-(6,7-dimethoxy-4-thiophen-3-ylquinazolin-2-yl)pyrazol-4-yl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 162728408
6-methoxy-2-[4-(4-methylsulfonylphenyl)pyrazol-1-yl]-7-phenylmethoxy-4-thiophen-3-ylquinazoline
CID 178107748
6,7-dimethoxy-2-[4-(4-methylsulfonylphenyl)pyrazol-1-yl]-4-(trifluoromethyl)quinazoline
CID 178107776
(1E,3Z)-2-[1-(6,7-dimethoxy-4-phenylquinazolin-2-yl)pyrazol-4-yl]-N,N-dimethylpenta-1,3-dien-1-amine
CID 162728437
2-[(3S)-3-fluoropyrrolidin-1-yl]-6,7-dimethoxy-4-(1-phenylpyrazol-4-yl)quinazoline
CID 178146084
4-(4-chlorophenyl)-6,7-dimethoxyquinazolin-2-amine
CID 22626608
6,7-dimethoxy-N,N,4-trimethylquinolin-2-amine
CID 135106538
5-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-N,N-dimethylpyridin-2-amine
CID 170616418
4-[6-(dimethylamino)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
CID 69231092
[5-(6,7-dimethoxyquinazolin-4-yl)-2-pyridinyl]methylphosphonous acid
CID 163399431
2-(dimethylamino)-6,7-dimethoxyquinoline-4-carboxylic acid
CID 84642221

Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-[6-(dimethylamino)-3-pyridinyl]-6,7-dimethoxyquinazolin-2-yl]pyrazol-4-yl]phenyl]-oxosulfanium?
The IUPAC name of [4-[1-[4-[6-(dimethylamino)-3-pyridinyl]-6,7-dimethoxyquinazolin-2-yl]pyrazol-4-yl]phenyl]-oxosulfanium (CID 174198576) is [4-[1-[4-[6-(dimethylamino)-3-pyridinyl]-6,7-dimethoxyquinazolin-2-yl]pyrazol-4-yl]phenyl]-oxosulfanium.
What is the SMILES notation for [4-[1-[4-[6-(dimethylamino)-3-pyridinyl]-6,7-dimethoxyquinazolin-2-yl]pyrazol-4-yl]phenyl]-oxosulfanium?
The canonical SMILES for [4-[1-[4-[6-(dimethylamino)-3-pyridinyl]-6,7-dimethoxyquinazolin-2-yl]pyrazol-4-yl]phenyl]-oxosulfanium is COc1cc2nc(-n3cc(-c4ccc([S+]=O)cc4)cn3)nc(-c3ccc(N(C)C)nc3)c2cc1OC.
What is the InChIKey of [4-[1-[4-[6-(dimethylamino)-3-pyridinyl]-6,7-dimethoxyquinazolin-2-yl]pyrazol-4-yl]phenyl]-oxosulfanium?
The InChIKey is VMYYRIUTJAFCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N6O3S/c1-31(2)24-10-7-17(13-27-24)25-20-11-22(34-3)23(35-4)12-21(20)29-26(30-25)32-15-18(14-28-32)16-5-8-19(36-33)9-6-16/h5-15H,1-4H3/q+1.
What are the key properties of [4-[1-[4-[6-(dimethylamino)-3-pyridinyl]-6,7-dimethoxyquinazolin-2-yl]pyrazol-4-yl]phenyl]-oxosulfanium?
[4-[1-[4-[6-(dimethylamino)-3-pyridinyl]-6,7-dimethoxyquinazolin-2-yl]pyrazol-4-yl]phenyl]-oxosulfanium has a molecular weight of 499.58 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-[6-(dimethylamino)-3-pyridinyl]-6,7-dimethoxyquinazolin-2-yl]pyrazol-4-yl]phenyl]-oxosulfanium is sourced from PubChem (CID 174198576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).