6-[4-oxo-2-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]sulfanylquinazolin-3-yl]hexanamide

C24H29N7O3S — CID 55540697

IUPAC6-[4-oxo-2-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]sulfanylquinazolin-3-yl]hexanamide
SMILESNC(=O)CCCCCn1c(SCC(=O)N2CCN(c3cnccn3)CC2)nc2ccccc2c1=O
InChIInChI=1S/C24H29N7O3S/c25-20(32)8-2-1-5-11-31-23(34)18-6-3-4-7-19(18)28-24(31)35-17-22(33)30-14-12-29(13-15-30)21-16-26-9-10-27-21/h3-4,6-7,9-10,16H,1-2,5,8,11-15,17H2,(H2,25,32)
InChIKeyRSPXYUNJEYOHEH-UHFFFAOYSA-N
MW495.61 g/mol
LogP1.67
Rot. Bonds10

About 6-[4-oxo-2-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]sulfanylquinazolin-3-yl]hexanamide

6-[4-oxo-2-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]sulfanylquinazolin-3-yl]hexanamide (PubChem CID 55540697) has the molecular formula C24H29N7O3S and a molecular weight of 495.61 g/mol. Its IUPAC name is 6-[4-oxo-2-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]sulfanylquinazolin-3-yl]hexanamide.

Molecular Properties

Compound Name6-[4-oxo-2-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]sulfanylquinazolin-3-yl]hexanamide
PubChem CID55540697
Molecular FormulaC24H29N7O3S
Molecular Weight495.61 g/mol
Exact Mass495.21
IUPAC Name6-[4-oxo-2-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]sulfanylquinazolin-3-yl]hexanamide
SMILESNC(=O)CCCCCn1c(SCC(=O)N2CCN(c3cnccn3)CC2)nc2ccccc2c1=O
InChIInChI=1S/C24H29N7O3S/c25-20(32)8-2-1-5-11-31-23(34)18-6-3-4-7-19(18)28-24(31)35-17-22(33)30-14-12-29(13-15-30)21-16-26-9-10-27-21/h3-4,6-7,9-10,16H,1-2,5,8,11-15,17H2,(H2,25,32)
InChIKeyRSPXYUNJEYOHEH-UHFFFAOYSA-N
XLogP1.67
TPSA127.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-oxo-2-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]sulfanylquinazolin-3-yl]hexanamide?
The IUPAC name of 6-[4-oxo-2-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]sulfanylquinazolin-3-yl]hexanamide (CID 55540697) is 6-[4-oxo-2-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]sulfanylquinazolin-3-yl]hexanamide.
What is the SMILES notation for 6-[4-oxo-2-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]sulfanylquinazolin-3-yl]hexanamide?
The canonical SMILES for 6-[4-oxo-2-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]sulfanylquinazolin-3-yl]hexanamide is NC(=O)CCCCCn1c(SCC(=O)N2CCN(c3cnccn3)CC2)nc2ccccc2c1=O.
What is the InChIKey of 6-[4-oxo-2-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]sulfanylquinazolin-3-yl]hexanamide?
The InChIKey is RSPXYUNJEYOHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O3S/c25-20(32)8-2-1-5-11-31-23(34)18-6-3-4-7-19(18)28-24(31)35-17-22(33)30-14-12-29(13-15-30)21-16-26-9-10-27-21/h3-4,6-7,9-10,16H,1-2,5,8,11-15,17H2,(H2,25,32).
What are the key properties of 6-[4-oxo-2-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]sulfanylquinazolin-3-yl]hexanamide?
6-[4-oxo-2-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]sulfanylquinazolin-3-yl]hexanamide has a molecular weight of 495.61 g/mol, XLogP of 1.67, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-oxo-2-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]sulfanylquinazolin-3-yl]hexanamide is sourced from PubChem (CID 55540697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).