N-(1H-indol-5-yl)-6-methoxy-7-(3-methylsulfonylpropoxy)quinazolin-4-amine;hydrochloride

C21H23ClN4O4S — CID 22030654

IUPACN-(1H-indol-5-yl)-6-methoxy-7-(3-methylsulfonylpropoxy)quinazolin-4-amine;hydrochloride
SMILESCOc1cc2c(Nc3ccc4[nH]ccc4c3)ncnc2cc1OCCCS(C)(=O)=O.Cl
InChIInChI=1S/C21H22N4O4S.ClH/c1-28-19-11-16-18(12-20(19)29-8-3-9-30(2,26)27)23-13-24-21(16)25-15-4-5-17-14(10-15)6-7-22-17;/h4-7,10-13,22H,3,8-9H2,1-2H3,(H,23,24,25);1H
InChIKeyNVFGFULNNJDPRG-UHFFFAOYSA-N
MW462.96 g/mol
LogP4.10
Rot. Bonds8

About N-(1H-indol-5-yl)-6-methoxy-7-(3-methylsulfonylpropoxy)quinazolin-4-amine;hydrochloride

N-(1H-indol-5-yl)-6-methoxy-7-(3-methylsulfonylpropoxy)quinazolin-4-amine;hydrochloride (PubChem CID 22030654) has the molecular formula C21H23ClN4O4S and a molecular weight of 462.96 g/mol. Its IUPAC name is N-(1H-indol-5-yl)-6-methoxy-7-(3-methylsulfonylpropoxy)quinazolin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-(1H-indol-5-yl)-6-methoxy-7-(3-methylsulfonylpropoxy)quinazolin-4-amine;hydrochloride
PubChem CID22030654
Molecular FormulaC21H23ClN4O4S
Molecular Weight462.96 g/mol
Exact Mass462.11
IUPAC NameN-(1H-indol-5-yl)-6-methoxy-7-(3-methylsulfonylpropoxy)quinazolin-4-amine;hydrochloride
SMILESCOc1cc2c(Nc3ccc4[nH]ccc4c3)ncnc2cc1OCCCS(C)(=O)=O.Cl
InChIInChI=1S/C21H22N4O4S.ClH/c1-28-19-11-16-18(12-20(19)29-8-3-9-30(2,26)27)23-13-24-21(16)25-15-4-5-17-14(10-15)6-7-22-17;/h4-7,10-13,22H,3,8-9H2,1-2H3,(H,23,24,25);1H
InChIKeyNVFGFULNNJDPRG-UHFFFAOYSA-N
XLogP4.10
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.96
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(1H-indol-5-yl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 22030671
N-(1H-indol-5-yl)-6-methoxy-7-phenylmethoxyquinazolin-4-amine;hydrochloride
CID 22030547
N-(1H-indol-5-yl)-6-methoxy-7-methylquinazolin-4-amine
CID 23537228
N-(1H-indol-5-yl)-6-iodo-7-methoxyquinazolin-4-amine
CID 15521323
N-(1H-indol-6-yl)-6-methoxy-7-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]quinazolin-4-amine
CID 22030930
N-(1H-indol-5-yl)-6,7-dimethylquinazolin-4-amine
CID 142010031
N-(1H-indol-6-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 22030892
6-[2-(3,5-dimethoxyphenyl)ethenyl]-N-(1H-indol-5-yl)-7-methoxyquinazolin-4-amine
CID 70245929
N-(1H-indol-6-yl)-6-methoxy-7-[2-[(2-methyl-4-pyridinyl)amino]ethoxy]quinazolin-4-amine
CID 56985158
4-[3-[4-(1H-indol-6-ylamino)-6-methoxyquinazolin-7-yl]oxypropyl]thiomorpholine-2,3-dione
CID 70206297
4-(6-chloro-2,3-dihydroindol-1-yl)-6,7-dimethoxyquinazoline;N-(1H-indol-5-yl)-6,7-dimethoxyquinazolin-4-amine
CID 161114097
6-[2-(dimethylamino)ethoxy]-N-(1H-indazol-5-yl)-7-methoxyquinazolin-4-amine
CID 141159368

Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-5-yl)-6-methoxy-7-(3-methylsulfonylpropoxy)quinazolin-4-amine;hydrochloride?
The IUPAC name of N-(1H-indol-5-yl)-6-methoxy-7-(3-methylsulfonylpropoxy)quinazolin-4-amine;hydrochloride (CID 22030654) is N-(1H-indol-5-yl)-6-methoxy-7-(3-methylsulfonylpropoxy)quinazolin-4-amine;hydrochloride.
What is the SMILES notation for N-(1H-indol-5-yl)-6-methoxy-7-(3-methylsulfonylpropoxy)quinazolin-4-amine;hydrochloride?
The canonical SMILES for N-(1H-indol-5-yl)-6-methoxy-7-(3-methylsulfonylpropoxy)quinazolin-4-amine;hydrochloride is COc1cc2c(Nc3ccc4[nH]ccc4c3)ncnc2cc1OCCCS(C)(=O)=O.Cl.
What is the InChIKey of N-(1H-indol-5-yl)-6-methoxy-7-(3-methylsulfonylpropoxy)quinazolin-4-amine;hydrochloride?
The InChIKey is NVFGFULNNJDPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S.ClH/c1-28-19-11-16-18(12-20(19)29-8-3-9-30(2,26)27)23-13-24-21(16)25-15-4-5-17-14(10-15)6-7-22-17;/h4-7,10-13,22H,3,8-9H2,1-2H3,(H,23,24,25);1H.
What are the key properties of N-(1H-indol-5-yl)-6-methoxy-7-(3-methylsulfonylpropoxy)quinazolin-4-amine;hydrochloride?
N-(1H-indol-5-yl)-6-methoxy-7-(3-methylsulfonylpropoxy)quinazolin-4-amine;hydrochloride has a molecular weight of 462.96 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indol-5-yl)-6-methoxy-7-(3-methylsulfonylpropoxy)quinazolin-4-amine;hydrochloride is sourced from PubChem (CID 22030654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).