N-[1-(benzenesulfonyl)indol-5-yl]-6-[3-(2-methoxyethylamino)prop-1-ynyl]quinazolin-4-amine

C28H25N5O3S — CID 69484727

IUPACN-[1-(benzenesulfonyl)indol-5-yl]-6-[3-(2-methoxyethylamino)prop-1-ynyl]quinazolin-4-amine
SMILESCOCCNCC#Cc1ccc2ncnc(Nc3ccc4c(ccn4S(=O)(=O)c4ccccc4)c3)c2c1
InChIInChI=1S/C28H25N5O3S/c1-36-17-15-29-14-5-6-21-9-11-26-25(18-21)28(31-20-30-26)32-23-10-12-27-22(19-23)13-16-33(27)37(34,35)24-7-3-2-4-8-24/h2-4,7-13,16,18-20,29H,14-15,17H2,1H3,(H,30,31,32)
InChIKeyZFUYFKANGWFUEW-UHFFFAOYSA-N
MW511.61 g/mol
LogP4.15
Rot. Bonds8

About N-[1-(benzenesulfonyl)indol-5-yl]-6-[3-(2-methoxyethylamino)prop-1-ynyl]quinazolin-4-amine

N-[1-(benzenesulfonyl)indol-5-yl]-6-[3-(2-methoxyethylamino)prop-1-ynyl]quinazolin-4-amine (PubChem CID 69484727) has the molecular formula C28H25N5O3S and a molecular weight of 511.61 g/mol. Its IUPAC name is N-[1-(benzenesulfonyl)indol-5-yl]-6-[3-(2-methoxyethylamino)prop-1-ynyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[1-(benzenesulfonyl)indol-5-yl]-6-[3-(2-methoxyethylamino)prop-1-ynyl]quinazolin-4-amine
PubChem CID69484727
Molecular FormulaC28H25N5O3S
Molecular Weight511.61 g/mol
Exact Mass511.17
IUPAC NameN-[1-(benzenesulfonyl)indol-5-yl]-6-[3-(2-methoxyethylamino)prop-1-ynyl]quinazolin-4-amine
SMILESCOCCNCC#Cc1ccc2ncnc(Nc3ccc4c(ccn4S(=O)(=O)c4ccccc4)c3)c2c1
InChIInChI=1S/C28H25N5O3S/c1-36-17-15-29-14-5-6-21-9-11-26-25(18-21)28(31-20-30-26)32-23-10-12-27-22(19-23)13-16-33(27)37(34,35)24-7-3-2-4-8-24/h2-4,7-13,16,18-20,29H,14-15,17H2,1H3,(H,30,31,32)
InChIKeyZFUYFKANGWFUEW-UHFFFAOYSA-N
XLogP4.15
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.61
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(benzenesulfonyl)indol-5-yl]-6-[3-(2-methoxyethylamino)prop-1-ynyl]quinazolin-4-amine?
The IUPAC name of N-[1-(benzenesulfonyl)indol-5-yl]-6-[3-(2-methoxyethylamino)prop-1-ynyl]quinazolin-4-amine (CID 69484727) is N-[1-(benzenesulfonyl)indol-5-yl]-6-[3-(2-methoxyethylamino)prop-1-ynyl]quinazolin-4-amine.
What is the SMILES notation for N-[1-(benzenesulfonyl)indol-5-yl]-6-[3-(2-methoxyethylamino)prop-1-ynyl]quinazolin-4-amine?
The canonical SMILES for N-[1-(benzenesulfonyl)indol-5-yl]-6-[3-(2-methoxyethylamino)prop-1-ynyl]quinazolin-4-amine is COCCNCC#Cc1ccc2ncnc(Nc3ccc4c(ccn4S(=O)(=O)c4ccccc4)c3)c2c1.
What is the InChIKey of N-[1-(benzenesulfonyl)indol-5-yl]-6-[3-(2-methoxyethylamino)prop-1-ynyl]quinazolin-4-amine?
The InChIKey is ZFUYFKANGWFUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O3S/c1-36-17-15-29-14-5-6-21-9-11-26-25(18-21)28(31-20-30-26)32-23-10-12-27-22(19-23)13-16-33(27)37(34,35)24-7-3-2-4-8-24/h2-4,7-13,16,18-20,29H,14-15,17H2,1H3,(H,30,31,32).
What are the key properties of N-[1-(benzenesulfonyl)indol-5-yl]-6-[3-(2-methoxyethylamino)prop-1-ynyl]quinazolin-4-amine?
N-[1-(benzenesulfonyl)indol-5-yl]-6-[3-(2-methoxyethylamino)prop-1-ynyl]quinazolin-4-amine has a molecular weight of 511.61 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzenesulfonyl)indol-5-yl]-6-[3-(2-methoxyethylamino)prop-1-ynyl]quinazolin-4-amine is sourced from PubChem (CID 69484727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).